4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide

C20H22F2N4O2S — CID 59303010

IUPAC4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C20H22F2N4O2S/c1-12-23-24-19(26(12)5)15-10-16(21)17(22)11-18(15)25-29(27,28)14-8-6-13(7-9-14)20(2,3)4/h6-11,25H,1-5H3
InChIKeyMZZHJNTZDGXYLX-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.17
Rot. Bonds4

About 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide

4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (PubChem CID 59303010) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
PubChem CID59303010
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C20H22F2N4O2S/c1-12-23-24-19(26(12)5)15-10-16(21)17(22)11-18(15)25-29(27,28)14-8-6-13(7-9-14)20(2,3)4/h6-11,25H,1-5H3
InChIKeyMZZHJNTZDGXYLX-UHFFFAOYSA-N
XLogP4.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide (CID 59303010) is 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is Cc1nnc(-c2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
The InChIKey is MZZHJNTZDGXYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-12-23-24-19(26(12)5)15-10-16(21)17(22)11-18(15)25-29(27,28)14-8-6-13(7-9-14)20(2,3)4/h6-11,25H,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(4,5-dimethyl-1,2,4-triazol-3-yl)-4,5-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 59303010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).