N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide

C48H70N6O12S6 — CID 158826849

IUPACN-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide
SMILESCC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1
InChIInChI=1S/2C24H35N3O6S3/c2*1-23(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/h2*5-10,13,21,28H,11-12,14-18H2,1-4H3/t2*21-/m11/s1
InChIKeyIWOGCNFFLSVPNI-PRFAJPDFSA-N
MW1115.52 g/mol
LogP4.31
Rot. Bonds18

About N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide

N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide (PubChem CID 158826849) has the molecular formula C48H70N6O12S6 and a molecular weight of 1115.52 g/mol. Its IUPAC name is N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide
PubChem CID158826849
Molecular FormulaC48H70N6O12S6
Molecular Weight1115.52 g/mol
Exact Mass1114.34
IUPAC NameN-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide
SMILESCC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1
InChIInChI=1S/2C24H35N3O6S3/c2*1-23(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/h2*5-10,13,21,28H,11-12,14-18H2,1-4H3/t2*21-/m11/s1
InChIKeyIWOGCNFFLSVPNI-PRFAJPDFSA-N
XLogP4.31
TPSA214.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
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
(1R,5S)-9-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 70659349
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide?
The IUPAC name of 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) is N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide is CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.CC1(CN(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(C)(C)O)cc2)S(C)(=O)=O)COC1.
What is the InChIKey of N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide?
The InChIKey is IWOGCNFFLSVPNI-PRFAJPDFSA-N. The full InChI is InChI=1S/2C24H35N3O6S3/c2*1-23(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/h2*5-10,13,21,28H,11-12,14-18H2,1-4H3/t2*21-/m11/s1.
What are the key properties of N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide?
N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide has a molecular weight of 1115.52 g/mol, XLogP of 4.31, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-[(3-methyloxetan-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 158826849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).