(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide

C15H22F2N2O3S — CID 99132743

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C15H22F2N2O3S/c1-5-11(6-2)18-15(20)10(3)19(23(4,21)22)12-7-8-13(16)14(17)9-12/h7-11H,5-6H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyXRAWWZGBDFFMKK-JTQLQIEISA-N
MW348.42 g/mol
LogP2.42
Rot. Bonds7

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide (PubChem CID 99132743) has the molecular formula C15H22F2N2O3S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
PubChem CID99132743
Molecular FormulaC15H22F2N2O3S
Molecular Weight348.42 g/mol
Exact Mass348.13
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide
SMILESCCC(CC)NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C15H22F2N2O3S/c1-5-11(6-2)18-15(20)10(3)19(23(4,21)22)12-7-8-13(16)14(17)9-12/h7-11H,5-6H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyXRAWWZGBDFFMKK-JTQLQIEISA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)propanamide
CID 53285610
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 100540592
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 125052446
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100677761
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125080118
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 125057692
2-(3,4-difluoro-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 133219380
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide (CID 99132743) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide is CCC(CC)NC(=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-pentan-3-ylpropanamide?
The InChIKey is XRAWWZGBDFFMKK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F2N2O3S/c1-5-11(6-2)18-15(20)10(3)19(23(4,21)22)12-7-8-13(16)14(17)9-12/h7-11H,5-6H2,1-4H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide has a molecular weight of 348.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-pentan-3-ylpropanamide is sourced from PubChem (CID 99132743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).