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

C32H37BrClN3O4S — CID 133175030

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C32H37BrClN3O4S/c1-22-12-15-29(16-13-22)42(40,41)37(30-17-14-27(34)18-23(30)2)21-31(38)36(20-25-8-7-9-26(33)19-25)24(3)32(39)35-28-10-5-4-6-11-28/h7-9,12-19,24,28H,4-6,10-11,20-21H2,1-3H3,(H,35,39)
InChIKeyZIDQTGBZOMLVRH-UHFFFAOYSA-N
MW675.09 g/mol
LogP6.78
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175030) has the molecular formula C32H37BrClN3O4S and a molecular weight of 675.09 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175030
Molecular FormulaC32H37BrClN3O4S
Molecular Weight675.09 g/mol
Exact Mass673.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC2CCCCC2)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C32H37BrClN3O4S/c1-22-12-15-29(16-13-22)42(40,41)37(30-17-14-27(34)18-23(30)2)21-31(38)36(20-25-8-7-9-26(33)19-25)24(3)32(39)35-28-10-5-4-6-11-28/h7-9,12-19,24,28H,4-6,10-11,20-21H2,1-3H3,(H,35,39)
InChIKeyZIDQTGBZOMLVRH-UHFFFAOYSA-N
XLogP6.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.09
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175348
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132632333
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561329
2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175025
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261681
2-[(3-bromophenyl)methyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198875
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081709
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084958
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057042
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145880
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 133175030) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-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)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ZIDQTGBZOMLVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrClN3O4S/c1-22-12-15-29(16-13-22)42(40,41)37(30-17-14-27(34)18-23(30)2)21-31(38)36(20-25-8-7-9-26(33)19-25)24(3)32(39)35-28-10-5-4-6-11-28/h7-9,12-19,24,28H,4-6,10-11,20-21H2,1-3H3,(H,35,39).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 675.09 g/mol, XLogP of 6.78, 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-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).