N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C23H22BrClN2O4S — CID 43891098

IUPACN-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C23H22BrClN2O4S/c1-2-31-22-12-11-19(15-20(22)25)32(29,30)27-21(13-16-7-4-3-5-8-16)23(28)26-18-10-6-9-17(24)14-18/h3-12,14-15,21,27H,2,13H2,1H3,(H,26,28)
InChIKeyIXUQUCHNUCZIGR-UHFFFAOYSA-N
MW537.86 g/mol
LogP5.03
Rot. Bonds9

About N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43891098) has the molecular formula C23H22BrClN2O4S and a molecular weight of 537.86 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43891098
Molecular FormulaC23H22BrClN2O4S
Molecular Weight537.86 g/mol
Exact Mass536.02
IUPAC NameN-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C23H22BrClN2O4S/c1-2-31-22-12-11-19(15-20(22)25)32(29,30)27-21(13-16-7-4-3-5-8-16)23(28)26-18-10-6-9-17(24)14-18/h3-12,14-15,21,27H,2,13H2,1H3,(H,26,28)
InChIKeyIXUQUCHNUCZIGR-UHFFFAOYSA-N
XLogP5.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.86
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
dimethyl 5-[[(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94863021
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 30166236
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863030
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 30166297
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 43891098) is N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1Cl.
What is the InChIKey of N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is IXUQUCHNUCZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O4S/c1-2-31-22-12-11-19(15-20(22)25)32(29,30)27-21(13-16-7-4-3-5-8-16)23(28)26-18-10-6-9-17(24)14-18/h3-12,14-15,21,27H,2,13H2,1H3,(H,26,28).
What are the key properties of N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 537.86 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43891098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).