(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide

C18H20F2N2O4S — CID 99131992

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H20F2N2O4S/c1-4-26-17-8-6-5-7-16(17)21-18(23)12(2)22(27(3,24)25)13-9-10-14(19)15(20)11-13/h5-12H,4H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyVOVBBFRVWWSINH-LBPRGKRZSA-N
MW398.43 g/mol
LogP3.16
Rot. Bonds7

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide (PubChem CID 99131992) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide
PubChem CID99131992
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C18H20F2N2O4S/c1-4-26-17-8-6-5-7-16(17)21-18(23)12(2)22(27(3,24)25)13-9-10-14(19)15(20)11-13/h5-12H,4H2,1-3H3,(H,21,23)/t12-/m0/s1
InChIKeyVOVBBFRVWWSINH-LBPRGKRZSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 99132009
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)propanamide
CID 53285804
N-(2-ethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913303
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 99131983
(2R)-N-(2-ethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1203934
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 53287913
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 7342420
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
CID 99132743
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 132667588
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 100528966
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 40965051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide (CID 99131992) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide?
The InChIKey is VOVBBFRVWWSINH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-4-26-17-8-6-5-7-16(17)21-18(23)12(2)22(27(3,24)25)13-9-10-14(19)15(20)11-13/h5-12H,4H2,1-3H3,(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide has a molecular weight of 398.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 99131992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).