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

C22H30N2O4S — CID 100634573

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-16-13-17(2)15-19(14-16)24(29(5,26)27)12-8-11-22(25)23-18(3)20-9-6-7-10-21(20)28-4/h6-7,9-10,13-15,18H,8,11-12H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyGDVOVGLGZZLQGY-SFHVURJKSA-N
MW418.56 g/mol
LogP3.74
Rot. Bonds9

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

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide (PubChem CID 100634573) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
PubChem CID100634573
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-16-13-17(2)15-19(14-16)24(29(5,26)27)12-8-11-22(25)23-18(3)20-9-6-7-10-21(20)28-4/h6-7,9-10,13-15,18H,8,11-12H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyGDVOVGLGZZLQGY-SFHVURJKSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133160548
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133202122
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 133158342
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
CID 100500255
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
CID 100539205

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide (CID 100634573) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide is COc1ccccc1[C@H](C)NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide?
The InChIKey is GDVOVGLGZZLQGY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16-13-17(2)15-19(14-16)24(29(5,26)27)12-8-11-22(25)23-18(3)20-9-6-7-10-21(20)28-4/h6-7,9-10,13-15,18H,8,11-12H2,1-5H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 100634573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).