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

C20H16ClN3O3S2 — CID 54398462

IUPAC6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1cccc(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-16-5-4-15-9-19(28-18(15)10-16)29(26,27)23-17-6-7-24(20(17)25)12-14-3-1-2-13(8-14)11-22/h1-5,8-10,17,23H,6-7,12H2
InChIKeyVLRVLHGMJIWKDG-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.51
Rot. Bonds5

About 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 54398462) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID54398462
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESN#Cc1cccc(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-16-5-4-15-9-19(28-18(15)10-16)29(26,27)23-17-6-7-24(20(17)25)12-14-3-1-2-13(8-14)11-22/h1-5,8-10,17,23H,6-7,12H2
InChIKeyVLRVLHGMJIWKDG-UHFFFAOYSA-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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Related Compounds

4-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54469140
N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162337767
N-[(3S)-1-[(1-aminoisoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 70113523
N-[(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54112718
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-7-hydroxynaphthalene-2-sulfonamide
CID 10645849
N-[(3S)-1-[(4-aminothieno[2,3-d]pyrimidin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54125878
4,6-dichloro-N-[1-[(5-cyano-2-hydroxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54067569
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 10696272
5-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-6-methoxynaphthalene-2-sulfonamide
CID 54501431
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 10789587
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 54398462) is 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is N#Cc1cccc(CN2CCC(NS(=O)(=O)c3cc4ccc(Cl)cc4s3)C2=O)c1.
What is the InChIKey of 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is VLRVLHGMJIWKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c21-16-5-4-15-9-19(28-18(15)10-16)29(26,27)23-17-6-7-24(20(17)25)12-14-3-1-2-13(8-14)11-22/h1-5,8-10,17,23H,6-7,12H2.
What are the key properties of 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[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 6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54398462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).