2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C30H33BrClN3O4S — CID 133174970

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33BrClN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37)
InChIKeySIXPLGLHYAOGMY-UHFFFAOYSA-N
MW647.04 g/mol
LogP6.16
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133174970) has the molecular formula C30H33BrClN3O4S and a molecular weight of 647.04 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133174970
Molecular FormulaC30H33BrClN3O4S
Molecular Weight647.04 g/mol
Exact Mass645.11
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33BrClN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37)
InChIKeySIXPLGLHYAOGMY-UHFFFAOYSA-N
XLogP6.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560405
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560672
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198824
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561329
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132631816
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624967
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549644
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083192
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133174970) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SIXPLGLHYAOGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4S/c1-22(30(37)33-25-13-4-2-5-14-25)34(20-23-11-10-12-24(31)19-23)29(36)21-35(28-18-9-8-17-27(28)32)40(38,39)26-15-6-3-7-16-26/h3,6-12,15-19,22,25H,2,4-5,13-14,20-21H2,1H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 647.04 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).