4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide

C21H22ClN3O4S2 — CID 155514660

IUPAC4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c22-15-3-1-14(2-4-15)20-18(21(27)24-9-11-30-12-10-24)13-19(26)25(20)16-5-7-17(8-6-16)31(23,28)29/h1-8,18,20H,9-13H2,(H2,23,28,29)/t18-,20+/m0/s1
InChIKeyOXSANGDEICDQFL-AZUAARDMSA-N
MW480.01 g/mol
LogP2.66
Rot. Bonds4

About 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide

4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 155514660) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide
PubChem CID155514660
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC Name4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c22-15-3-1-14(2-4-15)20-18(21(27)24-9-11-30-12-10-24)13-19(26)25(20)16-5-7-17(8-6-16)31(23,28)29/h1-8,18,20H,9-13H2,(H2,23,28,29)/t18-,20+/m0/s1
InChIKeyOXSANGDEICDQFL-AZUAARDMSA-N
XLogP2.66
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide (CID 155514660) is 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCSCC3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is OXSANGDEICDQFL-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c22-15-3-1-14(2-4-15)20-18(21(27)24-9-11-30-12-10-24)13-19(26)25(20)16-5-7-17(8-6-16)31(23,28)29/h1-8,18,20H,9-13H2,(H2,23,28,29)/t18-,20+/m0/s1.
What are the key properties of 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide?
4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 480.01 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-(4-chlorophenyl)-5-oxo-3-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 155514660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).