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

C21H24ClFN4O2S — CID 24995433

IUPAC4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1F
InChIInChI=1S/C21H24ClFN4O2S/c1-6-27-13(2)24-25-20(27)18-17(12-11-16(22)19(18)23)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3
InChIKeyDCVPMBQYWKIYOS-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.16
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (PubChem CID 24995433) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
PubChem CID24995433
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide
SMILESCCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1F
InChIInChI=1S/C21H24ClFN4O2S/c1-6-27-13(2)24-25-20(27)18-17(12-11-16(22)19(18)23)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3
InChIKeyDCVPMBQYWKIYOS-UHFFFAOYSA-N
XLogP5.16
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.16
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-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide (CID 24995433) is 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is CCn1c(C)nnc1-c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1F.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
The InChIKey is DCVPMBQYWKIYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-6-27-13(2)24-25-20(27)18-17(12-11-16(22)19(18)23)26-30(28,29)15-9-7-14(8-10-15)21(3,4)5/h7-12,26H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide has a molecular weight of 450.97 g/mol, XLogP of 5.16, 5 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-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24995433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).