4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C20H22ClFN4O3S — CID 24992587

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CO)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClFN4O3S/c1-20(2,3)12-5-7-13(8-6-12)30(28,29)25-17-10-16(22)15(21)9-14(17)19-24-23-18(11-27)26(19)4/h5-10,25,27H,11H2,1-4H3
InChIKeyFGTVZKBNBGANHZ-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.87
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992587) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992587
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CO)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22ClFN4O3S/c1-20(2,3)12-5-7-13(8-6-12)30(28,29)25-17-10-16(22)15(21)9-14(17)19-24-23-18(11-27)26(19)4/h5-10,25,27H,11H2,1-4H3
InChIKeyFGTVZKBNBGANHZ-UHFFFAOYSA-N
XLogP3.87
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992587) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(CO)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is FGTVZKBNBGANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S/c1-20(2,3)12-5-7-13(8-6-12)30(28,29)25-17-10-16(22)15(21)9-14(17)19-24-23-18(11-27)26(19)4/h5-10,25,27H,11H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 452.94 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).