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

C23H32N2O3S — CID 100735118

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S/c1-6-20-9-11-21(12-10-20)19(4)24-23(26)8-7-13-25(29(5,27)28)22-15-17(2)14-18(3)16-22/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyAJKCBJDHDBWSCS-IBGZPJMESA-N
MW416.59 g/mol
LogP4.29
Rot. Bonds9

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

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide (PubChem CID 100735118) 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-(4-ethylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
PubChem CID100735118
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
SMILESCCc1ccc([C@H](C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S/c1-6-20-9-11-21(12-10-20)19(4)24-23(26)8-7-13-25(29(5,27)28)22-15-17(2)14-18(3)16-22/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyAJKCBJDHDBWSCS-IBGZPJMESA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100500032
N-[1-(4-tert-butylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 132673257
N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133199763
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
CID 100539205
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 124561496
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(4-ethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53286515
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide (CID 100735118) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide is CCc1ccc([C@H](C)NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
The InChIKey is AJKCBJDHDBWSCS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-6-20-9-11-21(12-10-20)19(4)24-23(26)8-7-13-25(29(5,27)28)22-15-17(2)14-18(3)16-22/h9-12,14-16,19H,6-8,13H2,1-5H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.29, 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-(4-ethylphenyl)ethyl]butanamide is sourced from PubChem (CID 100735118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).