2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

C19H22ClFN2O3S — CID 94012819

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C19H22ClFN2O3S/c1-4-18(14-7-5-13(2)6-8-14)22-19(24)12-23(27(3,25)26)15-9-10-17(21)16(20)11-15/h5-11,18H,4,12H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyJNKWVZWQEAYQEX-GOSISDBHSA-N
MW412.91 g/mol
LogP3.82
Rot. Bonds7

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 94012819) has the molecular formula C19H22ClFN2O3S and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
PubChem CID94012819
Molecular FormulaC19H22ClFN2O3S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C19H22ClFN2O3S/c1-4-18(14-7-5-13(2)6-8-14)22-19(24)12-23(27(3,25)26)15-9-10-17(21)16(20)11-15/h5-11,18H,4,12H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyJNKWVZWQEAYQEX-GOSISDBHSA-N
XLogP3.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 46764303
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 38015285
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 92680773
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43902646
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(1-phenylpropyl)acetamide
CID 43909489
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(1S)-1-phenylpropyl]acetamide
CID 99130842
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 92679208
2-(4-chloro-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 43895471
2-(2-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 99958229
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 28567843
N-[(1S)-1-(4-methylphenyl)propyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30274932
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30219828

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide (CID 94012819) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide is CC[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is JNKWVZWQEAYQEX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S/c1-4-18(14-7-5-13(2)6-8-14)22-19(24)12-23(27(3,25)26)15-9-10-17(21)16(20)11-15/h5-11,18H,4,12H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 412.91 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 94012819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).