2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H44BrN3O5S — CID 133253215

IUPAC2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H44BrN3O5S/c1-3-48-37-17-11-10-16-35(37)43(49(46,47)34-24-18-29(2)19-25-34)28-38(44)42(27-31-20-22-32(40)23-21-31)36(26-30-12-6-4-7-13-30)39(45)41-33-14-8-5-9-15-33/h4,6-7,10-13,16-25,33,36H,3,5,8-9,14-15,26-28H2,1-2H3,(H,41,45)
InChIKeyVKZYEFGRHXYEDO-UHFFFAOYSA-N
MW746.77 g/mol
LogP7.44
Rot. Bonds14

About 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253215) has the molecular formula C39H44BrN3O5S and a molecular weight of 746.77 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253215
Molecular FormulaC39H44BrN3O5S
Molecular Weight746.77 g/mol
Exact Mass745.22
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H44BrN3O5S/c1-3-48-37-17-11-10-16-35(37)43(49(46,47)34-24-18-29(2)19-25-34)28-38(44)42(27-31-20-22-32(40)23-21-31)36(26-30-12-6-4-7-13-30)39(45)41-33-14-8-5-9-15-33/h4,6-7,10-13,16-25,33,36H,3,5,8-9,14-15,26-28H2,1-2H3,(H,41,45)
InChIKeyVKZYEFGRHXYEDO-UHFFFAOYSA-N
XLogP7.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.77
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
(2S)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100625913
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647179
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635957
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264092
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125102787
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
(2R)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083428
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586913
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253215) is 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VKZYEFGRHXYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44BrN3O5S/c1-3-48-37-17-11-10-16-35(37)43(49(46,47)34-24-18-29(2)19-25-34)28-38(44)42(27-31-20-22-32(40)23-21-31)36(26-30-12-6-4-7-13-30)39(45)41-33-14-8-5-9-15-33/h4,6-7,10-13,16-25,33,36H,3,5,8-9,14-15,26-28H2,1-2H3,(H,41,45).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 746.77 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).