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

C21H24ClFN4O2S — CID 142699567

IUPACN-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCCc1nnc(-c2cc(Cl)c(F)cc2N(C(C)(C)C)S(=O)(=O)c2ccccc2)n1C
InChIInChI=1S/C21H24ClFN4O2S/c1-6-19-24-25-20(26(19)5)15-12-16(22)17(23)13-18(15)27(21(2,3)4)30(28,29)14-10-8-7-9-11-14/h7-13H,6H2,1-5H3
InChIKeyGKVQCWJWXIKMNF-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.83
Rot. Bonds5

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

N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (PubChem CID 142699567) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
PubChem CID142699567
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC NameN-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
SMILESCCc1nnc(-c2cc(Cl)c(F)cc2N(C(C)(C)C)S(=O)(=O)c2ccccc2)n1C
InChIInChI=1S/C21H24ClFN4O2S/c1-6-19-24-25-20(26(19)5)15-12-16(22)17(23)13-18(15)27(21(2,3)4)30(28,29)14-10-8-7-9-11-14/h7-13H,6H2,1-5H3
InChIKeyGKVQCWJWXIKMNF-UHFFFAOYSA-N
XLogP4.83
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide (CID 142699567) is N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide is CCc1nnc(-c2cc(Cl)c(F)cc2N(C(C)(C)C)S(=O)(=O)c2ccccc2)n1C.
What is the InChIKey of N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
The InChIKey is GKVQCWJWXIKMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-6-19-24-25-20(26(19)5)15-12-16(22)17(23)13-18(15)27(21(2,3)4)30(28,29)14-10-8-7-9-11-14/h7-13H,6H2,1-5H3.
What are the key properties of N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide?
N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide has a molecular weight of 450.97 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 142699567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).