N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C33H41N3O4S — CID 132631109

IUPACN-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-14-18-28(19-15-24)22-35(27(4)33(38)34-29-11-6-5-7-12-29)32(37)23-36(31-13-9-8-10-26(31)3)41(39,40)30-20-16-25(2)17-21-30/h8-10,13-21,27,29H,5-7,11-12,22-23H2,1-4H3,(H,34,38)
InChIKeyVJUZLRFCNHRMDF-UHFFFAOYSA-N
MW575.78 g/mol
LogP5.67
Rot. Bonds10

About N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132631109) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132631109
Molecular FormulaC33H41N3O4S
Molecular Weight575.78 g/mol
Exact Mass575.28
IUPAC NameN-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H41N3O4S/c1-24-14-18-28(19-15-24)22-35(27(4)33(38)34-29-11-6-5-7-12-29)32(37)23-36(31-13-9-8-10-26(31)3)41(39,40)30-20-16-25(2)17-21-30/h8-10,13-21,27,29H,5-7,11-12,22-23H2,1-4H3,(H,34,38)
InChIKeyVJUZLRFCNHRMDF-UHFFFAOYSA-N
XLogP5.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059947
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132628775
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125088650
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632304
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061462
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628769
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050286
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125055333
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100557349

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132631109) is N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is VJUZLRFCNHRMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-24-14-18-28(19-15-24)22-35(27(4)33(38)34-29-11-6-5-7-12-29)32(37)23-36(31-13-9-8-10-26(31)3)41(39,40)30-20-16-25(2)17-21-30/h8-10,13-21,27,29H,5-7,11-12,22-23H2,1-4H3,(H,34,38).
What are the key properties of N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 575.78 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132631109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).