(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C19H20ClNO3S2 — CID 139048948

IUPAC(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccsc3)[C@@H]3[C@@H](Cl)CCC[C@@H]32)cc1
InChIInChI=1S/C19H20ClNO3S2/c1-12-5-7-14(8-6-12)26(23,24)21-16-4-2-3-15(20)18(16)17(19(21)22)13-9-10-25-11-13/h5-11,15-18H,2-4H2,1H3/t15-,16-,17-,18+/m0/s1
InChIKeyKJSIAEPFEXRCBI-XLAORIBOSA-N
MW409.96 g/mol
LogP4.15
Rot. Bonds3

About (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 139048948) has the molecular formula C19H20ClNO3S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID139048948
Molecular FormulaC19H20ClNO3S2
Molecular Weight409.96 g/mol
Exact Mass409.06
IUPAC Name(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccsc3)[C@@H]3[C@@H](Cl)CCC[C@@H]32)cc1
InChIInChI=1S/C19H20ClNO3S2/c1-12-5-7-14(8-6-12)26(23,24)21-16-4-2-3-15(20)18(16)17(19(21)22)13-9-10-25-11-13/h5-11,15-18H,2-4H2,1H3/t15-,16-,17-,18+/m0/s1
InChIKeyKJSIAEPFEXRCBI-XLAORIBOSA-N
XLogP4.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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1-(3-methylphenyl)sulfonyl-4-thiophen-3-ylpiperidine
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CID 124736674
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
CID 55940980
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1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone
CID 102298166
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 55792658
N-[5-benzyl-3-(4-methylphenyl)sulfonyl-4-oxo-2-thiophen-3-yl-1,3-oxazolidin-5-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 139048948) is (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](c3ccsc3)[C@@H]3[C@@H](Cl)CCC[C@@H]32)cc1.
What is the InChIKey of (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is KJSIAEPFEXRCBI-XLAORIBOSA-N. The full InChI is InChI=1S/C19H20ClNO3S2/c1-12-5-7-14(8-6-12)26(23,24)21-16-4-2-3-15(20)18(16)17(19(21)22)13-9-10-25-11-13/h5-11,15-18H,2-4H2,1H3/t15-,16-,17-,18+/m0/s1.
What are the key properties of (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 409.96 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 139048948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).