N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide

C14H24F2N4O2S — CID 164638940

IUPACN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide
SMILESCC(C)(C)c1n[nH]c(CNS(=O)(=O)C[C@H]2CCCCC2(F)F)n1
InChIInChI=1S/C14H24F2N4O2S/c1-13(2,3)12-18-11(19-20-12)8-17-23(21,22)9-10-6-4-5-7-14(10,15)16/h10,17H,4-9H2,1-3H3,(H,18,19,20)/t10-/m1/s1
InChIKeyKSVMKXVOSGWZJK-SNVBAGLBSA-N
MW350.44 g/mol
LogP2.35
Rot. Bonds5

About N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide

N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide (PubChem CID 164638940) has the molecular formula C14H24F2N4O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide
PubChem CID164638940
Molecular FormulaC14H24F2N4O2S
Molecular Weight350.44 g/mol
Exact Mass350.16
IUPAC NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide
SMILESCC(C)(C)c1n[nH]c(CNS(=O)(=O)C[C@H]2CCCCC2(F)F)n1
InChIInChI=1S/C14H24F2N4O2S/c1-13(2,3)12-18-11(19-20-12)8-17-23(21,22)9-10-6-4-5-7-14(10,15)16/h10,17H,4-9H2,1-3H3,(H,18,19,20)/t10-/m1/s1
InChIKeyKSVMKXVOSGWZJK-SNVBAGLBSA-N
XLogP2.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide?
The IUPAC name of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide (CID 164638940) is N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide is CC(C)(C)c1n[nH]c(CNS(=O)(=O)C[C@H]2CCCCC2(F)F)n1.
What is the InChIKey of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide?
The InChIKey is KSVMKXVOSGWZJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H24F2N4O2S/c1-13(2,3)12-18-11(19-20-12)8-17-23(21,22)9-10-6-4-5-7-14(10,15)16/h10,17H,4-9H2,1-3H3,(H,18,19,20)/t10-/m1/s1.
What are the key properties of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide?
N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(1S)-2,2-difluorocyclohexyl]methanesulfonamide is sourced from PubChem (CID 164638940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).