[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C73H112ClN9O20S9 — CID 159817086

IUPAC[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN)COC1.CC1(CNC[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)COC1.CO.CS(=O)(=O)Cl
InChIInChI=1S/C24H35N3O6S3.C23H33N3O4S2.C19H26N2O6S3.C5H11NO.CH3ClO2S.CH4O/c1-23(2,28)19-7-9-20(10-8-19)27-12-11-25(36(31,32)22-6-5-13-34-22)14-21(27)15-26(35(4,29)30)16-24(3)17-33-18-24;1-22(2,27)18-6-8-19(9-7-18)26-11-10-25(32(28,29)21-5-4-12-31-21)14-20(26)13-24-15-23(3)16-30-17-23;1-19(2,22)15-6-8-16(9-7-15)21-11-10-20(13-17(21)14-27-29(3,23)24)30(25,26)18-5-4-12-28-18;1-5(2-6)3-7-4-5;1-5(2,3)4;1-2/h5-10,13,21,28H,11-12,14-18H2,1-4H3;4-9,12,20,24,27H,10-11,13-17H2,1-3H3;4-9,12,17,22H,10-11,13-14H2,1-3H3;2-4,6H2,1H3;1H3;2H,1H3/t21-;20-;17-;;;/m101.../s1
InChIKeyNLTBIHROGVSOEK-BYTBDDGQSA-N
MW1759.80 g/mol
LogP6.24
Rot. Bonds25

About [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 159817086) has the molecular formula C73H112ClN9O20S9 and a molecular weight of 1759.80 g/mol. Its IUPAC name is [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID159817086
Molecular FormulaC73H112ClN9O20S9
Molecular Weight1759.80 g/mol
Exact Mass1757.52
IUPAC Name[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN)COC1.CC1(CNC[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)COC1.CO.CS(=O)(=O)Cl
InChIInChI=1S/C24H35N3O6S3.C23H33N3O4S2.C19H26N2O6S3.C5H11NO.CH3ClO2S.CH4O/c1-23(2,28)19-7-9-20(10-8-19)27-12-11-25(36(31,32)22-6-5-13-34-22)14-21(27)15-26(35(4,29)30)16-24(3)17-33-18-24;1-22(2,27)18-6-8-19(9-7-18)26-11-10-25(32(28,29)21-5-4-12-31-21)14-20(26)13-24-15-23(3)16-30-17-23;1-19(2,22)15-6-8-16(9-7-15)21-11-10-20(13-17(21)14-27-29(3,23)24)30(25,26)18-5-4-12-28-18;1-5(2-6)3-7-4-5;1-5(2,3)4;1-2/h5-10,13,21,28H,11-12,14-18H2,1-4H3;4-9,12,20,24,27H,10-11,13-17H2,1-3H3;4-9,12,17,22H,10-11,13-14H2,1-3H3;2-4,6H2,1H3;1H3;2H,1H3/t21-;20-;17-;;;/m101.../s1
InChIKeyNLTBIHROGVSOEK-BYTBDDGQSA-N
XLogP6.24
TPSA383.41 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.80
LogP ≤ 56.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol with MolForge

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Related Compounds

N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide
CID 158826849
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(oxetan-3-yl)methanesulfonamide;2-[4-[(2S)-2-[(oxetan-3-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 157131484
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-phenylmethanesulfonamide
CID 159772786
N-(2-methylpropyl)-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 66583177
N-[[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(1-phenylethyl)methanesulfonamide
CID 70659629
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
CID 162132865
4-fluorobenzenethiol;2-[4-[(2R)-2-[(4-fluorophenyl)sulfanylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol;[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate
CID 159186268
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
4-fluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]benzenesulfonamide
CID 70659708

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 159817086) is [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN)COC1.CC1(CNC[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)COC1.CO.CS(=O)(=O)Cl.
What is the InChIKey of [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is NLTBIHROGVSOEK-BYTBDDGQSA-N. The full InChI is InChI=1S/C24H35N3O6S3.C23H33N3O4S2.C19H26N2O6S3.C5H11NO.CH3ClO2S.CH4O/c1-23(2,28)19-7-9-20(10-8-19)27-12-11-25(36(31,32)22-6-5-13-34-22)14-21(27)15-26(35(4,29)30)16-24(3)17-33-18-24;1-22(2,27)18-6-8-19(9-7-18)26-11-10-25(32(28,29)21-5-4-12-31-21)14-20(26)13-24-15-23(3)16-30-17-23;1-19(2,22)15-6-8-16(9-7-15)21-11-10-20(13-17(21)14-27-29(3,23)24)30(25,26)18-5-4-12-28-18;1-5(2-6)3-7-4-5;1-5(2,3)4;1-2/h5-10,13,21,28H,11-12,14-18H2,1-4H3;4-9,12,20,24,27H,10-11,13-17H2,1-3H3;4-9,12,17,22H,10-11,13-14H2,1-3H3;2-4,6H2,1H3;1H3;2H,1H3/t21-;20-;17-;;;/m101.../s1.
What are the key properties of [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
[(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 1759.80 g/mol, XLogP of 6.24, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl methanesulfonate;N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide;methanesulfonyl chloride;methanol;(3-methyloxetan-3-yl)methanamine;2-[4-[(2S)-2-[[(3-methyloxetan-3-yl)methylamino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 159817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).