4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H25ClN4O3S2 — CID 75078960

IUPAC4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C2CCN(C3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)C2)ccc1Cl
InChIInChI=1S/C24H25ClN4O3S2/c1-16-14-17(2-7-21(16)25)18-8-11-28(15-18)22-9-12-29(23(22)30)19-3-5-20(6-4-19)34(31,32)27-24-26-10-13-33-24/h2-7,10,13-14,18,22H,8-9,11-12,15H2,1H3,(H,26,27)
InChIKeyLHVJADPRLNHBKT-UHFFFAOYSA-N
MW517.08 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 75078960) has the molecular formula C24H25ClN4O3S2 and a molecular weight of 517.08 g/mol. Its IUPAC name is 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID75078960
Molecular FormulaC24H25ClN4O3S2
Molecular Weight517.08 g/mol
Exact Mass516.11
IUPAC Name4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C2CCN(C3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)C2)ccc1Cl
InChIInChI=1S/C24H25ClN4O3S2/c1-16-14-17(2-7-21(16)25)18-8-11-28(15-18)22-9-12-29(23(22)30)19-3-5-20(6-4-19)34(31,32)27-24-26-10-13-33-24/h2-7,10,13-14,18,22H,8-9,11-12,15H2,1H3,(H,26,27)
InChIKeyLHVJADPRLNHBKT-UHFFFAOYSA-N
XLogP4.50
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.08
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 75078960) is 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cc(C2CCN(C3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)C2)ccc1Cl.
What is the InChIKey of 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is LHVJADPRLNHBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S2/c1-16-14-17(2-7-21(16)25)18-8-11-28(15-18)22-9-12-29(23(22)30)19-3-5-20(6-4-19)34(31,32)27-24-26-10-13-33-24/h2-7,10,13-14,18,22H,8-9,11-12,15H2,1H3,(H,26,27).
What are the key properties of 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 517.08 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-chloro-3-methylphenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 75078960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).