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

C33H40BrN3O5S — CID 133252923

IUPAC2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-3-42-30-19-17-29(18-20-30)37(43(2,40)41)24-32(38)36(23-26-13-10-14-27(34)21-26)31(22-25-11-6-4-7-12-25)33(39)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39)
InChIKeyJDDGTGNDPWPGCX-UHFFFAOYSA-N
MW670.67 g/mol
LogP5.70
Rot. Bonds13

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

2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252923) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252923
Molecular FormulaC33H40BrN3O5S
Molecular Weight670.67 g/mol
Exact Mass669.19
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-3-42-30-19-17-29(18-20-30)37(43(2,40)41)24-32(38)36(23-26-13-10-14-27(34)21-26)31(22-25-11-6-4-7-12-25)33(39)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39)
InChIKeyJDDGTGNDPWPGCX-UHFFFAOYSA-N
XLogP5.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252961
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520897
2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249343
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125063926
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520721
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520232
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520759
(2R)-2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072095
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251369
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100628406
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520307
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080996

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252923) is 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JDDGTGNDPWPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O5S/c1-3-42-30-19-17-29(18-20-30)37(43(2,40)41)24-32(38)36(23-26-13-10-14-27(34)21-26)31(22-25-11-6-4-7-12-25)33(39)35-28-15-8-5-9-16-28/h4,6-7,10-14,17-21,28,31H,3,5,8-9,15-16,22-24H2,1-2H3,(H,35,39).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 670.67 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).