(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H36BrN3O4S — CID 125085894

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O4S/c1-23-11-9-16-28(19-23)35(40(38,39)29-17-7-4-8-18-29)22-30(36)34(21-25-12-10-13-26(32)20-25)24(2)31(37)33-27-14-5-3-6-15-27/h4,7-13,16-20,24,27H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeySNXSWFOLGFOPIN-XMMPIXPASA-N
MW626.62 g/mol
LogP5.82
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125085894) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125085894
Molecular FormulaC31H36BrN3O4S
Molecular Weight626.62 g/mol
Exact Mass625.16
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C31H36BrN3O4S/c1-23-11-9-16-28(19-23)35(40(38,39)29-17-7-4-8-18-29)22-30(36)34(21-25-12-10-13-26(32)20-25)24(2)31(37)33-27-14-5-3-6-15-27/h4,7-13,16-20,24,27H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1
InChIKeySNXSWFOLGFOPIN-XMMPIXPASA-N
XLogP5.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]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

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059199
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628849
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125063004
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062518
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100563118
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640202
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087536
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624578
2-[(3-bromophenyl)methyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125085894) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SNXSWFOLGFOPIN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-23-11-9-16-28(19-23)35(40(38,39)29-17-7-4-8-18-29)22-30(36)34(21-25-12-10-13-26(32)20-25)24(2)31(37)33-27-14-5-3-6-15-27/h4,7-13,16-20,24,27H,3,5-6,14-15,21-22H2,1-2H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 626.62 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).