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

C20H22ClFN4O2S — CID 24995117

IUPAC4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCc1nnc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(Cl)c2F)n1C
InChIInChI=1S/C20H22ClFN4O2S/c1-12-23-24-19(26(12)5)17-16(11-10-15(21)18(17)22)25-29(27,28)14-8-6-13(7-9-14)20(2,3)4/h6-11,25H,1-5H3
InChIKeyBZYFZPHSPUKEOG-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.68
Rot. Bonds4

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

4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (PubChem CID 24995117) has the molecular formula C20H22ClFN4O2S and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
PubChem CID24995117
Molecular FormulaC20H22ClFN4O2S
Molecular Weight436.94 g/mol
Exact Mass436.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCc1nnc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(Cl)c2F)n1C
InChIInChI=1S/C20H22ClFN4O2S/c1-12-23-24-19(26(12)5)17-16(11-10-15(21)18(17)22)25-29(27,28)14-8-6-13(7-9-14)20(2,3)4/h6-11,25H,1-5H3
InChIKeyBZYFZPHSPUKEOG-UHFFFAOYSA-N
XLogP4.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.68
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-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (CID 24995117) is 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is Cc1nnc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(Cl)c2F)n1C.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The InChIKey is BZYFZPHSPUKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S/c1-12-23-24-19(26(12)5)17-16(11-10-15(21)18(17)22)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-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide has a molecular weight of 436.94 g/mol, XLogP of 4.68, 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-[4-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24995117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).