(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide

C20H25FN2O4S — CID 99132759

IUPAC(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCOc1cccc(CNC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O4S/c1-4-18(23(28(3,25)26)19-12-7-6-11-17(19)21)20(24)22-14-15-9-8-10-16(13-15)27-5-2/h6-13,18H,4-5,14H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyHOBZRZVSOOMBSZ-GOSISDBHSA-N
MW408.50 g/mol
LogP3.09
Rot. Bonds9

About (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide

(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 99132759) has the molecular formula C20H25FN2O4S and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID99132759
Molecular FormulaC20H25FN2O4S
Molecular Weight408.50 g/mol
Exact Mass408.15
IUPAC Name(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCCOc1cccc(CNC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C20H25FN2O4S/c1-4-18(23(28(3,25)26)19-12-7-6-11-17(19)21)20(24)22-14-15-9-8-10-16(13-15)27-5-2/h6-13,18H,4-5,14H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyHOBZRZVSOOMBSZ-GOSISDBHSA-N
XLogP3.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxyphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53288278
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132671738
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132618
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53282926
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30306995
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320
2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 99132759) is (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is CCOc1cccc(CNC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is HOBZRZVSOOMBSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25FN2O4S/c1-4-18(23(28(3,25)26)19-12-7-6-11-17(19)21)20(24)22-14-15-9-8-10-16(13-15)27-5-2/h6-13,18H,4-5,14H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide?
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 408.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 99132759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).