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

C28H29ClN2O5S — CID 15958415

IUPAC3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H29ClN2O5S/c1-35-26-13-12-19(14-27(26)36-24-9-2-3-10-24)20-15-28(32)31(18-20)23-8-5-7-22(17-23)30-37(33,34)25-11-4-6-21(29)16-25/h4-8,11-14,16-17,20,24,30H,2-3,9-10,15,18H2,1H3/t20-/m0/s1
InChIKeyUSMQWXFKJRCZBE-FQEVSTJZSA-N
MW541.07 g/mol
LogP5.99
Rot. Bonds8

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

3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide (PubChem CID 15958415) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide
PubChem CID15958415
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Name3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4)c3)C2)cc1OC1CCCC1
InChIInChI=1S/C28H29ClN2O5S/c1-35-26-13-12-19(14-27(26)36-24-9-2-3-10-24)20-15-28(32)31(18-20)23-8-5-7-22(17-23)30-37(33,34)25-11-4-6-21(29)16-25/h4-8,11-14,16-17,20,24,30H,2-3,9-10,15,18H2,1H3/t20-/m0/s1
InChIKeyUSMQWXFKJRCZBE-FQEVSTJZSA-N
XLogP5.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.99
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]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide (CID 15958415) is 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide is COc1ccc([C@H]2CC(=O)N(c3cccc(NS(=O)(=O)c4cccc(Cl)c4)c3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide?
The InChIKey is USMQWXFKJRCZBE-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-35-26-13-12-19(14-27(26)36-24-9-2-3-10-24)20-15-28(32)31(18-20)23-8-5-7-22(17-23)30-37(33,34)25-11-4-6-21(29)16-25/h4-8,11-14,16-17,20,24,30H,2-3,9-10,15,18H2,1H3/t20-/m0/s1.
What are the key properties of 3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide?
3-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]benzenesulfonamide has a molecular weight of 541.07 g/mol, XLogP of 5.99, 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]benzenesulfonamide is sourced from PubChem (CID 15958415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).