2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C31H36BrN3O4S — CID 133196205

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O4S/c1-22-17-23(2)19-28(18-22)35(40(38,39)29-11-5-4-6-12-29)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-9-7-8-10-27/h4-6,11-19,24,27H,7-10,20-21H2,1-3H3,(H,33,37)
InChIKeyBPBLRZMCUYQZSW-UHFFFAOYSA-N
MW626.62 g/mol
LogP5.74
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196205) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133196205
Molecular FormulaC31H36BrN3O4S
Molecular Weight626.62 g/mol
Exact Mass625.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O4S/c1-22-17-23(2)19-28(18-22)35(40(38,39)29-11-5-4-6-12-29)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-9-7-8-10-27/h4-6,11-19,24,27H,7-10,20-21H2,1-3H3,(H,33,37)
InChIKeyBPBLRZMCUYQZSW-UHFFFAOYSA-N
XLogP5.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2R)-2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061520
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196232
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125086593
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125081662
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196324
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196227
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196375

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133196205) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is BPBLRZMCUYQZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-22-17-23(2)19-28(18-22)35(40(38,39)29-11-5-4-6-12-29)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-9-7-8-10-27/h4-6,11-19,24,27H,7-10,20-21H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 626.62 g/mol, XLogP of 5.74, 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)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).