4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide

C24H19Cl2N3O5S — CID 71029337

IUPAC4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C#N)c(Oc2cc([C@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3)ccc2Cl)c1Cl
InChIInChI=1S/C24H19Cl2N3O5S/c1-33-20-9-3-15(12-27)24(23(20)26)34-21-10-14(2-8-19(21)25)16-11-22(30)29(13-16)17-4-6-18(7-5-17)35(28,31)32/h2-10,16H,11,13H2,1H3,(H2,28,31,32)/t16-/m0/s1
InChIKeyCFGIGUUTTBBALN-INIZCTEOSA-N
MW532.41 g/mol
LogP4.83
Rot. Bonds6

About 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide

4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 71029337) has the molecular formula C24H19Cl2N3O5S and a molecular weight of 532.41 g/mol. Its IUPAC name is 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID71029337
Molecular FormulaC24H19Cl2N3O5S
Molecular Weight532.41 g/mol
Exact Mass531.04
IUPAC Name4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C#N)c(Oc2cc([C@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3)ccc2Cl)c1Cl
InChIInChI=1S/C24H19Cl2N3O5S/c1-33-20-9-3-15(12-27)24(23(20)26)34-21-10-14(2-8-19(21)25)16-11-22(30)29(13-16)17-4-6-18(7-5-17)35(28,31)32/h2-10,16H,11,13H2,1H3,(H2,28,31,32)/t16-/m0/s1
InChIKeyCFGIGUUTTBBALN-INIZCTEOSA-N
XLogP4.83
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide (CID 71029337) is 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide is COc1ccc(C#N)c(Oc2cc([C@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3)ccc2Cl)c1Cl.
What is the InChIKey of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is CFGIGUUTTBBALN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5S/c1-33-20-9-3-15(12-27)24(23(20)26)34-21-10-14(2-8-19(21)25)16-11-22(30)29(13-16)17-4-6-18(7-5-17)35(28,31)32/h2-10,16H,11,13H2,1H3,(H2,28,31,32)/t16-/m0/s1.
What are the key properties of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide?
4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 532.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-cyano-3-methoxyphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 71029337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).