Skip to content

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

C37H38BrCl2N3O4S — CID 125073691

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C37H38BrCl2N3O4S/c1-26-12-19-32(20-13-26)48(46,47)43(31-18-21-33(39)34(40)23-31)25-36(44)42(24-28-14-16-29(38)17-15-28)35(22-27-8-4-2-5-9-27)37(45)41-30-10-6-3-7-11-30/h2,4-5,8-9,12-21,23,30,35H,3,6-7,10-11,22,24-25H2,1H3,(H,41,45)/t35-/m1/s1
InChIKeyGYHASOXVOTZDDE-PGUFJCEWSA-N
MW771.61 g/mol
LogP8.35
Rot. Bonds12

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

(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125073691) has the molecular formula C37H38BrCl2N3O4S and a molecular weight of 771.61 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125073691
Molecular FormulaC37H38BrCl2N3O4S
Molecular Weight771.61 g/mol
Exact Mass769.11
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C37H38BrCl2N3O4S/c1-26-12-19-32(20-13-26)48(46,47)43(31-18-21-33(39)34(40)23-31)25-36(44)42(24-28-14-16-29(38)17-15-28)35(22-27-8-4-2-5-9-27)37(45)41-30-10-6-3-7-11-30/h2,4-5,8-9,12-21,23,30,35H,3,6-7,10-11,22,24-25H2,1H3,(H,41,45)/t35-/m1/s1
InChIKeyGYHASOXVOTZDDE-PGUFJCEWSA-N
XLogP8.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.61
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125073691) is (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is GYHASOXVOTZDDE-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H38BrCl2N3O4S/c1-26-12-19-32(20-13-26)48(46,47)43(31-18-21-33(39)34(40)23-31)25-36(44)42(24-28-14-16-29(38)17-15-28)35(22-27-8-4-2-5-9-27)37(45)41-30-10-6-3-7-11-30/h2,4-5,8-9,12-21,23,30,35H,3,6-7,10-11,22,24-25H2,1H3,(H,41,45)/t35-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 771.61 g/mol, XLogP of 8.35, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.