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

C21H18ClN3O3S2 — CID 54053107

IUPAC6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide
SMILESCN([C@H]1CCN(Cc2cccc(C#N)c2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C21H18ClN3O3S2/c1-24(30(27,28)20-10-16-5-6-17(22)11-19(16)29-20)18-7-8-25(21(18)26)13-15-4-2-3-14(9-15)12-23/h2-6,9-11,18H,7-8,13H2,1H3/t18-/m0/s1
InChIKeyLUIMHPATZFZRFV-SFHVURJKSA-N
MW459.98 g/mol
LogP3.85
Rot. Bonds5

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

6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 54053107) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide
PubChem CID54053107
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide
SMILESCN([C@H]1CCN(Cc2cccc(C#N)c2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C21H18ClN3O3S2/c1-24(30(27,28)20-10-16-5-6-17(22)11-19(16)29-20)18-7-8-25(21(18)26)13-15-4-2-3-14(9-15)12-23/h2-6,9-11,18H,7-8,13H2,1H3/t18-/m0/s1
InChIKeyLUIMHPATZFZRFV-SFHVURJKSA-N
XLogP3.85
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide (CID 54053107) is 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide is CN([C@H]1CCN(Cc2cccc(C#N)c2)C1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is LUIMHPATZFZRFV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-24(30(27,28)20-10-16-5-6-17(22)11-19(16)29-20)18-7-8-25(21(18)26)13-15-4-2-3-14(9-15)12-23/h2-6,9-11,18H,7-8,13H2,1H3/t18-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 459.98 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 54053107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).