4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H19ClN4O3S2 — CID 59465738

IUPAC4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H19ClN4O3S2/c22-15-2-1-14-7-10-26(19(14)13-15)18-8-11-25(20(18)27)16-3-5-17(6-4-16)31(28,29)24-21-23-9-12-30-21/h1-6,9,12-13,18H,7-8,10-11H2,(H,23,24)/t18-/m0/s1
InChIKeyVBOTVGKKDBBDLQ-SFHVURJKSA-N
MW475.00 g/mol
LogP3.77
Rot. Bonds5

About 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465738) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465738
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC Name4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H19ClN4O3S2/c22-15-2-1-14-7-10-26(19(14)13-15)18-8-11-25(20(18)27)16-3-5-17(6-4-16)31(28,29)24-21-23-9-12-30-21/h1-6,9,12-13,18H,7-8,10-11H2,(H,23,24)/t18-/m0/s1
InChIKeyVBOTVGKKDBBDLQ-SFHVURJKSA-N
XLogP3.77
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465738) is 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3ccc(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VBOTVGKKDBBDLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c22-15-2-1-14-7-10-26(19(14)13-15)18-8-11-25(20(18)27)16-3-5-17(6-4-16)31(28,29)24-21-23-9-12-30-21/h1-6,9,12-13,18H,7-8,10-11H2,(H,23,24)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 475.00 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-chloro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).