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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Related Compounds

6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
4,5-dichloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 162337767
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]-4-phenoxybenzenesulfonamide
CID 10789587
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 10696272
[3-[[(3S)-3-[(4,6-dichloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]phenyl]iminomethylcarbamic acid
CID 135985136
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-(3-methylphenyl)benzenesulfonamide
CID 10837063
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-7-hydroxynaphthalene-2-sulfonamide
CID 10645849
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
CID 54056382
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864

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).