N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

C23H26ClN3O4S — CID 20937190

IUPACN-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC3C(=O)NCCc3ccc(Cl)cc3)ccc2N1
InChIInChI=1S/C23H26ClN3O4S/c24-18-8-6-16(7-9-18)12-13-25-23(29)21-4-2-14-27(21)32(30,31)19-10-11-20-17(15-19)3-1-5-22(28)26-20/h6-11,15,21H,1-5,12-14H2,(H,25,29)(H,26,28)
InChIKeyOLSPFFWCMMZLOS-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 20937190) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID20937190
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC3C(=O)NCCc3ccc(Cl)cc3)ccc2N1
InChIInChI=1S/C23H26ClN3O4S/c24-18-8-6-16(7-9-18)12-13-25-23(29)21-4-2-14-27(21)32(30,31)19-10-11-20-17(15-19)3-1-5-22(28)26-20/h6-11,15,21H,1-5,12-14H2,(H,25,29)(H,26,28)
InChIKeyOLSPFFWCMMZLOS-UHFFFAOYSA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
N-cyclohexyl-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 5209840
N-(2-aminoethyl)-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971230
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
(2S)-1-(4-chlorophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-2-carboxamide
CID 92887732
N-(3-chloro-4-methoxyphenyl)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 5308942
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
7-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 94602506
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]acetamide
CID 55362361
(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 45290992

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 20937190) is N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is O=C1CCCc2cc(S(=O)(=O)N3CCCC3C(=O)NCCc3ccc(Cl)cc3)ccc2N1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is OLSPFFWCMMZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-18-8-6-16(7-9-18)12-13-25-23(29)21-4-2-14-27(21)32(30,31)19-10-11-20-17(15-19)3-1-5-22(28)26-20/h6-11,15,21H,1-5,12-14H2,(H,25,29)(H,26,28).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 20937190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).