2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C30H33BrClN3O4S — CID 133196232

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C30H33BrClN3O4S/c1-21-12-17-26(18-28(21)32)35(40(38,39)27-10-4-3-5-11-27)20-29(36)34(19-23-13-15-24(31)16-14-23)22(2)30(37)33-25-8-6-7-9-25/h3-5,10-18,22,25H,6-9,19-20H2,1-2H3,(H,33,37)
InChIKeyBFSVMVJVUZKTPZ-UHFFFAOYSA-N
MW647.04 g/mol
LogP6.08
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196232) has the molecular formula C30H33BrClN3O4S and a molecular weight of 647.04 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133196232
Molecular FormulaC30H33BrClN3O4S
Molecular Weight647.04 g/mol
Exact Mass645.11
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C30H33BrClN3O4S/c1-21-12-17-26(18-28(21)32)35(40(38,39)27-10-4-3-5-11-27)20-29(36)34(19-23-13-15-24(31)16-14-23)22(2)30(37)33-25-8-6-7-9-25/h3-5,10-18,22,25H,6-9,19-20H2,1-2H3,(H,33,37)
InChIKeyBFSVMVJVUZKTPZ-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100634624
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132634311
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566498
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196205
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125081662
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125079968
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132632240
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132633000

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133196232) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is BFSVMVJVUZKTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4S/c1-21-12-17-26(18-28(21)32)35(40(38,39)27-10-4-3-5-11-27)20-29(36)34(19-23-13-15-24(31)16-14-23)22(2)30(37)33-25-8-6-7-9-25/h3-5,10-18,22,25H,6-9,19-20H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 647.04 g/mol, XLogP of 6.08, 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)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).