N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C35H45N3O4S — CID 132636222

IUPACN-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O4S/c1-6-32(35(40)36-30-13-8-7-9-14-30)37(23-29-12-10-11-26(3)22-29)34(39)24-38(33-20-17-27(4)21-28(33)5)43(41,42)31-18-15-25(2)16-19-31/h10-12,15-22,30,32H,6-9,13-14,23-24H2,1-5H3,(H,36,40)
InChIKeyRIIHWCGYIDNWKE-UHFFFAOYSA-N
MW603.83 g/mol
LogP6.37
Rot. Bonds11

About N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132636222) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132636222
Molecular FormulaC35H45N3O4S
Molecular Weight603.83 g/mol
Exact Mass603.31
IUPAC NameN-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O4S/c1-6-32(35(40)36-30-13-8-7-9-14-30)37(23-29-12-10-11-26(3)22-29)34(39)24-38(33-20-17-27(4)21-28(33)5)43(41,42)31-18-15-25(2)16-19-31/h10-12,15-22,30,32H,6-9,13-14,23-24H2,1-5H3,(H,36,40)
InChIKeyRIIHWCGYIDNWKE-UHFFFAOYSA-N
XLogP6.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132633621
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125056206
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100539648
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125086360
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637011
2-[benzyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132633580
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100540844
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100602962
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556555
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176338
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132636222) is N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is RIIHWCGYIDNWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-6-32(35(40)36-30-13-8-7-9-14-30)37(23-29-12-10-11-26(3)22-29)34(39)24-38(33-20-17-27(4)21-28(33)5)43(41,42)31-18-15-25(2)16-19-31/h10-12,15-22,30,32H,6-9,13-14,23-24H2,1-5H3,(H,36,40).
What are the key properties of N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 603.83 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132636222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).