(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C33H40BrN3O5S — CID 125061370

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-4-42-30-18-16-29(17-19-30)37(43(40,41)31-20-14-27(34)15-21-31)23-32(38)36(22-26-11-9-8-10-24(26)2)25(3)33(39)35-28-12-6-5-7-13-28/h8-11,14-21,25,28H,4-7,12-13,22-23H2,1-3H3,(H,35,39)/t25-/m1/s1
InChIKeyVANHOSNUIBAWEX-RUZDIDTESA-N
MW670.67 g/mol
LogP6.22
Rot. Bonds12

About (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125061370) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125061370
Molecular FormulaC33H40BrN3O5S
Molecular Weight670.67 g/mol
Exact Mass669.19
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-4-42-30-18-16-29(17-19-30)37(43(40,41)31-20-14-27(34)15-21-31)23-32(38)36(22-26-11-9-8-10-24(26)2)25(3)33(39)35-28-12-6-5-7-13-28/h8-11,14-21,25,28H,4-7,12-13,22-23H2,1-3H3,(H,35,39)/t25-/m1/s1
InChIKeyVANHOSNUIBAWEX-RUZDIDTESA-N
XLogP6.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125056049
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051703
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051616
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125086824
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132631581
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125048522
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125058596
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125057130
(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
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125061370) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VANHOSNUIBAWEX-RUZDIDTESA-N. The full InChI is InChI=1S/C33H40BrN3O5S/c1-4-42-30-18-16-29(17-19-30)37(43(40,41)31-20-14-27(34)15-21-31)23-32(38)36(22-26-11-9-8-10-24(26)2)25(3)33(39)35-28-12-6-5-7-13-28/h8-11,14-21,25,28H,4-7,12-13,22-23H2,1-3H3,(H,35,39)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 670.67 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125061370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).