4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C20H16ClN3O3S2 — CID 54469140

IUPAC4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-16-5-2-6-18-15(16)10-19(28-18)29(26,27)23-17-7-8-24(20(17)25)12-14-4-1-3-13(9-14)11-22/h1-6,9-10,17,23H,7-8,12H2/t17-/m0/s1
InChIKeyXHBJTRWUFLGCGC-KRWDZBQOSA-N
MW445.95 g/mol
LogP3.51
Rot. Bonds5

About 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 54469140) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID54469140
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-16-5-2-6-18-15(16)10-19(28-18)29(26,27)23-17-7-8-24(20(17)25)12-14-4-1-3-13(9-14)11-22/h1-6,9-10,17,23H,7-8,12H2/t17-/m0/s1
InChIKeyXHBJTRWUFLGCGC-KRWDZBQOSA-N
XLogP3.51
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 54469140) is 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is N#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)cccc4s3)C2=O)c1.
What is the InChIKey of 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is XHBJTRWUFLGCGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c21-16-5-2-6-18-15(16)10-19(28-18)29(26,27)23-17-7-8-24(20(17)25)12-14-4-1-3-13(9-14)11-22/h1-6,9-10,17,23H,7-8,12H2/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 445.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54469140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).