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

C14H24F2N4O2S — CID 128775634

IUPACN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide
SMILESCC(C)(C)c1n[nH]c(CNS(=O)(=O)CC2CCCCC2(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)
InChIKeyKSVMKXVOSGWZJK-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.35
Rot. Bonds5

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

N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide (PubChem CID 128775634) 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-(2,2-difluorocyclohexyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide
PubChem CID128775634
Molecular FormulaC14H24F2N4O2S
Molecular Weight350.44 g/mol
Exact Mass350.16
IUPAC NameN-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide
SMILESCC(C)(C)c1n[nH]c(CNS(=O)(=O)CC2CCCCC2(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)
InChIKeyKSVMKXVOSGWZJK-UHFFFAOYSA-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-(2,2-difluorocyclohexyl)methanesulfonamide?
The IUPAC name of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide (CID 128775634) is N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide?
The canonical SMILES for N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide is CC(C)(C)c1n[nH]c(CNS(=O)(=O)CC2CCCCC2(F)F)n1.
What is the InChIKey of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide?
The InChIKey is KSVMKXVOSGWZJK-UHFFFAOYSA-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).
What are the key properties of N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2,2-difluorocyclohexyl)methanesulfonamide?
N-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-(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-(2,2-difluorocyclohexyl)methanesulfonamide is sourced from PubChem (CID 128775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).