(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide

C18H21FN2O3S — CID 99132038

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O3S/c1-12-9-10-13(2)16(11-12)20-18(22)14(3)21(25(4,23)24)17-8-6-5-7-15(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyTYWIKCNZDSRECF-AWEZNQCLSA-N
MW364.44 g/mol
LogP3.24
Rot. Bonds5

About (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide

(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide (PubChem CID 99132038) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
PubChem CID99132038
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O3S/c1-12-9-10-13(2)16(11-12)20-18(22)14(3)21(25(4,23)24)17-8-6-5-7-15(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyTYWIKCNZDSRECF-AWEZNQCLSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285822
(2R)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131920
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561203
(2R)-N-(3,4-difluorophenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 99131742
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248741
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248592
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561113
N-butyl-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 53285843
2-[2-(2-fluoro-N-methylsulfonylanilino)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 132671344
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 99131913
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]propanamide
CID 132672856
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 99131938

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide (CID 99132038) is (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide is Cc1ccc(C)c(NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is TYWIKCNZDSRECF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-12-9-10-13(2)16(11-12)20-18(22)14(3)21(25(4,23)24)17-8-6-5-7-15(17)19/h5-11,14H,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide?
(2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 364.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 99132038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).