N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C22H24F2N4O3S — CID 142699597

IUPACN-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)N(c1cc(F)c(F)cc1-c1nncn1C1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24F2N4O3S/c1-22(2,3)28(32(29,30)16-7-5-4-6-8-16)20-12-19(24)18(23)11-17(20)21-26-25-14-27(21)15-9-10-31-13-15/h4-8,11-12,14-15H,9-10,13H2,1-3H3
InChIKeyOMJXVPKDXNMZDE-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.18
Rot. Bonds5

About N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 142699597) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID142699597
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)N(c1cc(F)c(F)cc1-c1nncn1C1CCOC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24F2N4O3S/c1-22(2,3)28(32(29,30)16-7-5-4-6-8-16)20-12-19(24)18(23)11-17(20)21-26-25-14-27(21)15-9-10-31-13-15/h4-8,11-12,14-15H,9-10,13H2,1-3H3
InChIKeyOMJXVPKDXNMZDE-UHFFFAOYSA-N
XLogP4.18
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 142699597) is N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CC(C)(C)N(c1cc(F)c(F)cc1-c1nncn1C1CCOC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is OMJXVPKDXNMZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-22(2,3)28(32(29,30)16-7-5-4-6-8-16)20-12-19(24)18(23)11-17(20)21-26-25-14-27(21)15-9-10-31-13-15/h4-8,11-12,14-15H,9-10,13H2,1-3H3.
What are the key properties of N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4,5-difluoro-2-[4-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 142699597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).