3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide

C29H31ClN2O5S — CID 15958413

IUPAC3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4C)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H31ClN2O5S/c1-19-25(30)11-6-12-28(19)38(34,35)31-22-7-5-8-23(17-22)32-18-21(16-29(32)33)20-13-14-26(36-2)27(15-20)37-24-9-3-4-10-24/h5-8,11-15,17,21,24,31H,3-4,9-10,16,18H2,1-2H3/t21-/m0/s1
InChIKeyBLWKBJIXUZIFEM-NRFANRHFSA-N
MW555.10 g/mol
LogP6.30
Rot. Bonds8

About 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide

3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide (PubChem CID 15958413) has the molecular formula C29H31ClN2O5S and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide
PubChem CID15958413
Molecular FormulaC29H31ClN2O5S
Molecular Weight555.10 g/mol
Exact Mass554.16
IUPAC Name3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4C)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H31ClN2O5S/c1-19-25(30)11-6-12-28(19)38(34,35)31-22-7-5-8-23(17-22)32-18-21(16-29(32)33)20-13-14-26(36-2)27(15-20)37-24-9-3-4-10-24/h5-8,11-15,17,21,24,31H,3-4,9-10,16,18H2,1-2H3/t21-/m0/s1
InChIKeyBLWKBJIXUZIFEM-NRFANRHFSA-N
XLogP6.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.10
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide (CID 15958413) is 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide is COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4C)c3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is BLWKBJIXUZIFEM-NRFANRHFSA-N. The full InChI is InChI=1S/C29H31ClN2O5S/c1-19-25(30)11-6-12-28(19)38(34,35)31-22-7-5-8-23(17-22)32-18-21(16-29(32)33)20-13-14-26(36-2)27(15-20)37-24-9-3-4-10-24/h5-8,11-15,17,21,24,31H,3-4,9-10,16,18H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 555.10 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 15958413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).