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

C20H26N2O4S — CID 94016440

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S/c1-14-6-9-18(12-15(14)2)22(27(5,24)25)13-20(23)21-16(3)17-7-10-19(26-4)11-8-17/h6-12,16H,13H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyPMYGXSUGVVKQHR-INIZCTEOSA-N
MW390.51 g/mol
LogP2.96
Rot. Bonds7

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

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 94016440) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID94016440
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H26N2O4S/c1-14-6-9-18(12-15(14)2)22(27(5,24)25)13-20(23)21-16(3)17-7-10-19(26-4)11-8-17/h6-12,16H,13H2,1-5H3,(H,21,23)/t16-/m0/s1
InChIKeyPMYGXSUGVVKQHR-INIZCTEOSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43895591
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 28572366
2-(4-iodo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94012982
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 75627878
2-(4-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 2890982
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30303252
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43916886
2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92677359
2-(3-bromo-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 38006149
N-[1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 43896190

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (CID 94016440) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is PMYGXSUGVVKQHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14-6-9-18(12-15(14)2)22(27(5,24)25)13-20(23)21-16(3)17-7-10-19(26-4)11-8-17/h6-12,16H,13H2,1-5H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 94016440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).