N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide

C17H24F2N4O3S — CID 145101910

IUPACN-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide
SMILESCC[C@H](C)N(Cc1cc(F)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C17H24F2N4O3S/c1-6-10(2)23(27(5,25)26)9-12-7-15(19)13(8-14(12)18)11(3)16-20-17(24)22(4)21-16/h7-8,10-11H,6,9H2,1-5H3,(H,20,21,24)/t10-,11?/m0/s1
InChIKeyIAZNQZURXWKCRY-VUWPPUDQSA-N
MW402.47 g/mol
LogP2.10
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide

N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide (PubChem CID 145101910) has the molecular formula C17H24F2N4O3S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide
PubChem CID145101910
Molecular FormulaC17H24F2N4O3S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC NameN-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide
SMILESCC[C@H](C)N(Cc1cc(F)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O
InChIInChI=1S/C17H24F2N4O3S/c1-6-10(2)23(27(5,25)26)9-12-7-15(19)13(8-14(12)18)11(3)16-20-17(24)22(4)21-16/h7-8,10-11H,6,9H2,1-5H3,(H,20,21,24)/t10-,11?/m0/s1
InChIKeyIAZNQZURXWKCRY-VUWPPUDQSA-N
XLogP2.10
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide (CID 145101910) is N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide is CC[C@H](C)N(Cc1cc(F)c(C(C)c2nn(C)c(=O)[nH]2)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide?
The InChIKey is IAZNQZURXWKCRY-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H24F2N4O3S/c1-6-10(2)23(27(5,25)26)9-12-7-15(19)13(8-14(12)18)11(3)16-20-17(24)22(4)21-16/h7-8,10-11H,6,9H2,1-5H3,(H,20,21,24)/t10-,11?/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide?
N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 145101910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).