4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H18ClFN4O3S2 — CID 24872816

IUPAC4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3c2ccc(Cl)c3F)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H18ClFN4O3S2/c22-16-5-6-17-15(19(16)23)7-10-27(17)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21/h1-6,9,12,18H,7-8,10-11H2,(H,24,25)/t18-/m0/s1
InChIKeyKKJMDXDCFSEAMD-SFHVURJKSA-N
MW492.99 g/mol
LogP3.90
Rot. Bonds5

About 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24872816) has the molecular formula C21H18ClFN4O3S2 and a molecular weight of 492.99 g/mol. Its IUPAC name is 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24872816
Molecular FormulaC21H18ClFN4O3S2
Molecular Weight492.99 g/mol
Exact Mass492.05
IUPAC Name4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3c2ccc(Cl)c3F)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H18ClFN4O3S2/c22-16-5-6-17-15(19(16)23)7-10-27(17)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21/h1-6,9,12,18H,7-8,10-11H2,(H,24,25)/t18-/m0/s1
InChIKeyKKJMDXDCFSEAMD-SFHVURJKSA-N
XLogP3.90
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24872816) is 4-[(3S)-3-(5-chloro-4-fluoro-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-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3c2ccc(Cl)c3F)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is KKJMDXDCFSEAMD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S2/c22-16-5-6-17-15(19(16)23)7-10-27(17)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21/h1-6,9,12,18H,7-8,10-11H2,(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 492.99 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(5-chloro-4-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24872816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).