2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H35BrFN3O4S — CID 132642653

IUPAC2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H35BrFN3O4S/c1-22-8-18-29(19-9-22)41(39,40)36(28-16-12-25(32)13-17-28)21-30(37)35(20-24-10-14-26(33)15-11-24)23(2)31(38)34-27-6-4-3-5-7-27/h8-19,23,27H,3-7,20-21H2,1-2H3,(H,34,38)
InChIKeyWFRBMBFHQXUXHK-UHFFFAOYSA-N
MW644.61 g/mol
LogP5.96
Rot. Bonds10

About 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 132642653) has the molecular formula C31H35BrFN3O4S and a molecular weight of 644.61 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID132642653
Molecular FormulaC31H35BrFN3O4S
Molecular Weight644.61 g/mol
Exact Mass643.15
IUPAC Name2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C31H35BrFN3O4S/c1-22-8-18-29(19-9-22)41(39,40)36(28-16-12-25(32)13-17-28)21-30(37)35(20-24-10-14-26(33)15-11-24)23(2)31(38)34-27-6-4-3-5-7-27/h8-19,23,27H,3-7,20-21H2,1-2H3,(H,34,38)
InChIKeyWFRBMBFHQXUXHK-UHFFFAOYSA-N
XLogP5.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050103
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060581
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568766
(2R)-2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061520
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132637229
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 132642653) is 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC2CCCCC2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is WFRBMBFHQXUXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrFN3O4S/c1-22-8-18-29(19-9-22)41(39,40)36(28-16-12-25(32)13-17-28)21-30(37)35(20-24-10-14-26(33)15-11-24)23(2)31(38)34-27-6-4-3-5-7-27/h8-19,23,27H,3-7,20-21H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 644.61 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132642653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).