N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide

C26H34ClN3O4S3 — CID 11879804

IUPACN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide
SMILESC[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34ClN3O4S3/c1-15(24(32)30-10-12-35-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)28-25(36-20)29-37(33,34)18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19-,21+,23-,26+/m0/s1
InChIKeyPTSQGDUGXPWEDH-CIWKZABXSA-N
MW584.23 g/mol
LogP4.86
Rot. Bonds5

About N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide

N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide (PubChem CID 11879804) has the molecular formula C26H34ClN3O4S3 and a molecular weight of 584.23 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide
PubChem CID11879804
Molecular FormulaC26H34ClN3O4S3
Molecular Weight584.23 g/mol
Exact Mass583.14
IUPAC NameN-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide
SMILESC[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34ClN3O4S3/c1-15(24(32)30-10-12-35-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)28-25(36-20)29-37(33,34)18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19-,21+,23-,26+/m0/s1
InChIKeyPTSQGDUGXPWEDH-CIWKZABXSA-N
XLogP4.86
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.23
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide (CID 11879804) is N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide is C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide?
The InChIKey is PTSQGDUGXPWEDH-CIWKZABXSA-N. The full InChI is InChI=1S/C26H34ClN3O4S3/c1-15(24(32)30-10-12-35-13-11-30)19-8-9-26(3)14-20-22(16(2)21(26)23(19)31)28-25(36-20)29-37(33,34)18-6-4-17(27)5-7-18/h4-7,15-16,19,21,23,31H,8-14H2,1-3H3,(H,28,29)/t15-,16-,19-,21+,23-,26+/m0/s1.
What are the key properties of N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide?
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide has a molecular weight of 584.23 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 11879804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).