2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide

C20H22ClN3O3S2 — CID 69242929

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNCC2
InChIInChI=1S/C20H22ClN3O3S2/c21-19-4-3-17(28-19)8-12-29(26,27)23-18-7-11-24(20(18)25)16-2-1-14-5-9-22-10-6-15(14)13-16/h1-4,8,12-13,18,22-23H,5-7,9-11H2/t18-/m0/s1
InChIKeyNEPULXKWJFDVJV-SFHVURJKSA-N
MW452.00 g/mol
LogP2.79
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide (PubChem CID 69242929) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
PubChem CID69242929
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNCC2
InChIInChI=1S/C20H22ClN3O3S2/c21-19-4-3-17(28-19)8-12-29(26,27)23-18-7-11-24(20(18)25)16-2-1-14-5-9-22-10-6-15(14)13-16/h1-4,8,12-13,18,22-23H,5-7,9-11H2/t18-/m0/s1
InChIKeyNEPULXKWJFDVJV-SFHVURJKSA-N
XLogP2.79
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69014690
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 68939060
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 68939056
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 68938571
1-tert-butyl-7-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123178
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 21114336
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422663
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-(dimethylamino)propan-2-yl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 69422669
2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 69245928
(E)-2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
CID 69245923
6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950082
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 11295256

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide (CID 69242929) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide is O=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNCC2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is NEPULXKWJFDVJV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c21-19-4-3-17(28-19)8-12-29(26,27)23-18-7-11-24(20(18)25)16-2-1-14-5-9-22-10-6-15(14)13-16/h1-4,8,12-13,18,22-23H,5-7,9-11H2/t18-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 452.00 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 69242929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).