(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C34H42BrN3O7S — CID 100562458

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H42BrN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40)/t24-/m0/s1
InChIKeyYSZVHVRRRHABHI-DEOSSOPVSA-N
MW716.70 g/mol
LogP5.93
Rot. Bonds14

About (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100562458) has the molecular formula C34H42BrN3O7S and a molecular weight of 716.70 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100562458
Molecular FormulaC34H42BrN3O7S
Molecular Weight716.70 g/mol
Exact Mass715.19
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H42BrN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40)/t24-/m0/s1
InChIKeyYSZVHVRRRHABHI-DEOSSOPVSA-N
XLogP5.93
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.70
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100563025
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261744
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175121
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643216
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175086
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132644636
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125069272
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175087
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100601
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125058256
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125051264
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132644991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100562458) is (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is YSZVHVRRRHABHI-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H42BrN3O7S/c1-5-45-29-16-14-28(15-17-29)38(46(41,42)30-18-19-31(43-3)32(21-30)44-4)23-33(39)37(22-25-10-9-11-26(35)20-25)24(2)34(40)36-27-12-7-6-8-13-27/h9-11,14-21,24,27H,5-8,12-13,22-23H2,1-4H3,(H,36,40)/t24-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 716.70 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100562458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).