bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)

C92H132N12O20S12 — CID 160744655

IUPACbis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
SMILESC[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=1S/4C23H33N3O5S3/c4*1-18-17-33(28,29)14-12-24(18)15-21-16-25(34(30,31)22-5-4-13-32-22)10-11-26(21)20-8-6-19(7-9-20)23(2,3)27/h4*4-9,13,18,21,27H,10-12,14-17H2,1-3H3/t2*18-,21+;2*18-,21-/m1100/s1
InChIKeyRWAUBYYMILIDGW-OUTMFSNFSA-N
MW2110.94 g/mol
LogP7.90
Rot. Bonds24

About bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)

bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) (PubChem CID 160744655) has the molecular formula C92H132N12O20S12 and a molecular weight of 2110.94 g/mol. Its IUPAC name is bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol).

Molecular Properties

Compound Namebis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
PubChem CID160744655
Molecular FormulaC92H132N12O20S12
Molecular Weight2110.94 g/mol
Exact Mass2108.63
IUPAC Namebis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)
SMILESC[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1
InChIInChI=1S/4C23H33N3O5S3/c4*1-18-17-33(28,29)14-12-24(18)15-21-16-25(34(30,31)22-5-4-13-32-22)10-11-26(21)20-8-6-19(7-9-20)23(2,3)27/h4*4-9,13,18,21,27H,10-12,14-17H2,1-3H3/t2*18-,21+;2*18-,21-/m1100/s1
InChIKeyRWAUBYYMILIDGW-OUTMFSNFSA-N
XLogP7.90
TPSA392.92 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002110.94
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) with MolForge

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Related Compounds

2-[4-[(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582451
2-[4-[2-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659403
(3S)-1-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]piperidin-3-ol
CID 70659490
(2S)-2-[4-[(2S)-2-[[(3S)-3-cyclopropyl-1,1-dihydroxy-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70655132
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618
2-[(3R)-4-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]morpholin-3-yl]-N,N-dimethylacetamide
CID 70659649
(2R)-2-[4-[(2S)-2-[(2,6-dimethylpiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66583400
2-[4-[(2S)-2-[(oxan-4-ylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659528
1,1,1,3,3,3-hexafluoro-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932571
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)?
The IUPAC name of bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) (CID 160744655) is bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol).
What is the SMILES notation for bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)?
The canonical SMILES for bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) is C[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.C[C@H]1CS(=O)(=O)CCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1.
What is the InChIKey of bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)?
The InChIKey is RWAUBYYMILIDGW-OUTMFSNFSA-N. The full InChI is InChI=1S/4C23H33N3O5S3/c4*1-18-17-33(28,29)14-12-24(18)15-21-16-25(34(30,31)22-5-4-13-32-22)10-11-26(21)20-8-6-19(7-9-20)23(2,3)27/h4*4-9,13,18,21,27H,10-12,14-17H2,1-3H3/t2*18-,21+;2*18-,21-/m1100/s1.
What are the key properties of bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol)?
bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) has a molecular weight of 2110.94 g/mol, XLogP of 7.90, 24 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[(2S)-2-[[(3R)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol);bis(2-[4-[(2S)-2-[[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol) is sourced from PubChem (CID 160744655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).