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

C22H30N2O4S — CID 99132422

IUPAC4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-16-8-6-9-21(17(16)2)24(29(5,26)27)15-7-10-22(25)23-18(3)19-11-13-20(28-4)14-12-19/h6,8-9,11-14,18H,7,10,15H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyUDZCYVPKDHZSNV-SFHVURJKSA-N
MW418.56 g/mol
LogP3.74
Rot. Bonds9

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

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 99132422) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
PubChem CID99132422
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc([C@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-16-8-6-9-21(17(16)2)24(29(5,26)27)15-7-10-22(25)23-18(3)19-11-13-20(28-4)14-12-19/h6,8-9,11-14,18H,7,10,15H2,1-5H3,(H,23,25)/t18-/m0/s1
InChIKeyUDZCYVPKDHZSNV-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

2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92675214
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)ethyl]butanamide
CID 132665199
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-(2-methoxyphenyl)ethyl]butanamide
CID 133187595
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165753
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 99132737
4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]butanamide
CID 99132545
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287837

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide (CID 99132422) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide is COc1ccc([C@H](C)NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is UDZCYVPKDHZSNV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-16-8-6-9-21(17(16)2)24(29(5,26)27)15-7-10-22(25)23-18(3)19-11-13-20(28-4)14-12-19/h6,8-9,11-14,18H,7,10,15H2,1-5H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide?
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-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-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 99132422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).