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

C20H22ClN3O3S2 — CID 69014690

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C20H22ClN3O3S2/c21-19-6-5-17(28-19)8-11-29(26,27)23-18-7-10-24(20(18)25)16-4-3-15-13-22-9-1-2-14(15)12-16/h3-6,8,11-12,18,22-23H,1-2,7,9-10,13H2/t18-/m0/s1
InChIKeyZYCFBABWCPIMQP-SFHVURJKSA-N
MW452.00 g/mol
LogP3.13
Rot. Bonds5

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

2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide (PubChem CID 69014690) 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-2-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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
PubChem CID69014690
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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C20H22ClN3O3S2/c21-19-6-5-17(28-19)8-11-29(26,27)23-18-7-10-24(20(18)25)16-4-3-15-13-22-9-1-2-14(15)12-16/h3-6,8,11-12,18,22-23H,1-2,7,9-10,13H2/t18-/m0/s1
InChIKeyZYCFBABWCPIMQP-SFHVURJKSA-N
XLogP3.13
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 ≤ 53.13
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-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69242929
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
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
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
ethyl (2S)-2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]propanoate
CID 69123170
propan-2-yl 2-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate
CID 16734336
propan-2-yl 2-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]amino]acetate;hydrochloride
CID 69245314
3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride
CID 69244872
6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950082

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-2-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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide (CID 69014690) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-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-2-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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide is O=C1[C@@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is ZYCFBABWCPIMQP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c21-19-6-5-17(28-19)8-11-29(26,27)23-18-7-10-24(20(18)25)16-4-3-15-13-22-9-1-2-14(15)12-16/h3-6,8,11-12,18,22-23H,1-2,7,9-10,13H2/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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 452.00 g/mol, XLogP of 3.13, 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-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 69014690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).