(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C19H17ClF6N2O3S — CID 100649093

IUPAC(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H17ClF6N2O3S/c1-11(17(29)27-10-12-4-3-5-13(8-12)18(21,22)23)28(32(2,30)31)14-6-7-16(20)15(9-14)19(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,29)/t11-/m0/s1
InChIKeyDENWMKAQPIMUHW-NSHDSACASA-N
MW502.86 g/mol
LogP4.85
Rot. Bonds6

About (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 100649093) has the molecular formula C19H17ClF6N2O3S and a molecular weight of 502.86 g/mol. Its IUPAC name is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID100649093
Molecular FormulaC19H17ClF6N2O3S
Molecular Weight502.86 g/mol
Exact Mass502.06
IUPAC Name(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C19H17ClF6N2O3S/c1-11(17(29)27-10-12-4-3-5-13(8-12)18(21,22)23)28(32(2,30)31)14-6-7-16(20)15(9-14)19(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,29)/t11-/m0/s1
InChIKeyDENWMKAQPIMUHW-NSHDSACASA-N
XLogP4.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 133160439
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132674576
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 133162254
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133187340
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
CID 100774043
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
CID 133240317
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 132664793
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 132664806
N-[2-(N-methylanilino)ethyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132672841
N-(2-tert-butylsulfanylethyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 132667893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 100649093) is (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is DENWMKAQPIMUHW-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClF6N2O3S/c1-11(17(29)27-10-12-4-3-5-13(8-12)18(21,22)23)28(32(2,30)31)14-6-7-16(20)15(9-14)19(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,29)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 502.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 100649093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).