4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide

C23H32N2O3S — CID 100500255

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccccc1C
InChIInChI=1S/C23H32N2O3S/c1-6-22(21-11-8-7-10-19(21)4)24-23(26)12-9-13-25(29(5,27)28)20-15-17(2)14-18(3)16-20/h7-8,10-11,14-16,22H,6,9,12-13H2,1-5H3,(H,24,26)/t22-/m0/s1
InChIKeyCPZDDOGUAWYUQZ-QFIPXVFZSA-N
MW416.59 g/mol
LogP4.43
Rot. Bonds9

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide (PubChem CID 100500255) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
PubChem CID100500255
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
SMILESCC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccccc1C
InChIInChI=1S/C23H32N2O3S/c1-6-22(21-11-8-7-10-19(21)4)24-23(26)12-9-13-25(29(5,27)28)20-15-17(2)14-18(3)16-20/h7-8,10-11,14-16,22H,6,9,12-13H2,1-5H3,(H,24,26)/t22-/m0/s1
InChIKeyCPZDDOGUAWYUQZ-QFIPXVFZSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
CID 100539205
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653
N-[1-(2,4-dimethylphenyl)propyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 132673931
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 43905927
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132665209
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132669081
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 133201591
4-(3-methyl-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 133191616
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide (CID 100500255) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide is CC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccccc1C.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide?
The InChIKey is CPZDDOGUAWYUQZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-6-22(21-11-8-7-10-19(21)4)24-23(26)12-9-13-25(29(5,27)28)20-15-17(2)14-18(3)16-20/h7-8,10-11,14-16,22H,6,9,12-13H2,1-5H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide is sourced from PubChem (CID 100500255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).