2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C31H34BrCl2N3O4S — CID 133175025

IUPAC2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C31H34BrCl2N3O4S/c1-21-11-13-29(14-12-21)42(40,41)37(28-17-25(33)16-26(34)18-28)20-30(38)36(19-23-7-6-8-24(32)15-23)22(2)31(39)35-27-9-4-3-5-10-27/h6-8,11-18,22,27H,3-5,9-10,19-20H2,1-2H3,(H,35,39)
InChIKeySBNZRTZVBZWNQW-UHFFFAOYSA-N
MW695.51 g/mol
LogP7.13
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175025) has the molecular formula C31H34BrCl2N3O4S and a molecular weight of 695.51 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175025
Molecular FormulaC31H34BrCl2N3O4S
Molecular Weight695.51 g/mol
Exact Mass693.08
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C31H34BrCl2N3O4S/c1-21-11-13-29(14-12-21)42(40,41)37(28-17-25(33)16-26(34)18-28)20-30(38)36(19-23-7-6-8-24(32)15-23)22(2)31(39)35-27-9-4-3-5-10-27/h6-8,11-18,22,27H,3-5,9-10,19-20H2,1-2H3,(H,35,39)
InChIKeySBNZRTZVBZWNQW-UHFFFAOYSA-N
XLogP7.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.51
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198875
(2R)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125087980
2-[benzyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132638525
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125091387
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057042
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175030
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561329
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061639
N-cyclopentyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132641186
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198281

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175025) is 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SBNZRTZVBZWNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrCl2N3O4S/c1-21-11-13-29(14-12-21)42(40,41)37(28-17-25(33)16-26(34)18-28)20-30(38)36(19-23-7-6-8-24(32)15-23)22(2)31(39)35-27-9-4-3-5-10-27/h6-8,11-18,22,27H,3-5,9-10,19-20H2,1-2H3,(H,35,39).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 695.51 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).