2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide

C21H27ClN2O3S — CID 30222970

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H27ClN2O3S/c1-6-19(17-9-7-14(2)16(4)11-17)23-21(25)13-24(28(5,26)27)20-12-18(22)10-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,23,25)/t19-/m0/s1
InChIKeyWZUGBWKLWMLTAC-IBGZPJMESA-N
MW422.98 g/mol
LogP4.30
Rot. Bonds7

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide (PubChem CID 30222970) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
PubChem CID30222970
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H27ClN2O3S/c1-6-19(17-9-7-14(2)16(4)11-17)23-21(25)13-24(28(5,26)27)20-12-18(22)10-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,23,25)/t19-/m0/s1
InChIKeyWZUGBWKLWMLTAC-IBGZPJMESA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471
N-butan-2-yl-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 2889765
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895681
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133166334
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125072929
N-[1-(3,4-dimethylphenyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 43901691
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43894892
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43895906
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30246628
2-(2-chloro-N-methylsulfonylanilino)-N-[1-(4-methoxy-3-methylphenyl)propyl]acetamide
CID 133161076
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 92685281

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide (CID 30222970) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide?
The InChIKey is WZUGBWKLWMLTAC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-6-19(17-9-7-14(2)16(4)11-17)23-21(25)13-24(28(5,26)27)20-12-18(22)10-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide has a molecular weight of 422.98 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide is sourced from PubChem (CID 30222970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).