2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H36BrN3O5S — CID 133175293

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-10-5-3-6-11-26)34(21-24-16-18-25(32)19-17-24)30(36)22-35(27-12-9-13-28(20-27)40-2)41(38,39)29-14-7-4-8-15-29/h4,7-9,12-20,23,26H,3,5-6,10-11,21-22H2,1-2H3,(H,33,37)
InChIKeyNIHDQNIQBUFTBL-UHFFFAOYSA-N
MW642.62 g/mol
LogP5.52
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175293) has the molecular formula C31H36BrN3O5S and a molecular weight of 642.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133175293
Molecular FormulaC31H36BrN3O5S
Molecular Weight642.62 g/mol
Exact Mass641.16
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-10-5-3-6-11-26)34(21-24-16-18-25(32)19-17-24)30(36)22-35(27-12-9-13-28(20-27)40-2)41(38,39)29-14-7-4-8-15-29/h4,7-9,12-20,23,26H,3,5-6,10-11,21-22H2,1-2H3,(H,33,37)
InChIKeyNIHDQNIQBUFTBL-UHFFFAOYSA-N
XLogP5.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566386
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125057518
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629774
(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567472
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125100624
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132636000
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061011
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196220
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634017
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133175293) is 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NIHDQNIQBUFTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN3O5S/c1-23(31(37)33-26-10-5-3-6-11-26)34(21-24-16-18-25(32)19-17-24)30(36)22-35(27-12-9-13-28(20-27)40-2)41(38,39)29-14-7-4-8-15-29/h4,7-9,12-20,23,26H,3,5-6,10-11,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 642.62 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).