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

C23H32N2O3S — CID 99130773

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O3S/c1-16-9-10-18(3)22(14-16)20(5)24-23(26)8-7-13-25(29(6,27)28)21-12-11-17(2)19(4)15-21/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,26)/t20-/m0/s1
InChIKeyUYBCDJVWUAISQF-FQEVSTJZSA-N
MW416.59 g/mol
LogP4.34
Rot. Bonds8

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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide (PubChem CID 99130773) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
PubChem CID99130773
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C23H32N2O3S/c1-16-9-10-18(3)22(14-16)20(5)24-23(26)8-7-13-25(29(6,27)28)21-12-11-17(2)19(4)15-21/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,26)/t20-/m0/s1
InChIKeyUYBCDJVWUAISQF-FQEVSTJZSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 124561496
N-[1-(2,5-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53287004
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132553
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 43905927
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 99132446
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125080189

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide (CID 99130773) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide is Cc1ccc(C)c([C@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
The InChIKey is UYBCDJVWUAISQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-16-9-10-18(3)22(14-16)20(5)24-23(26)8-7-13-25(29(6,27)28)21-12-11-17(2)19(4)15-21/h9-12,14-15,20H,7-8,13H2,1-6H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide is sourced from PubChem (CID 99130773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).