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

C22H26ClFN4O3S — CID 24992585

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C(C)(C)O
InChIInChI=1S/C22H26ClFN4O3S/c1-21(2,3)13-7-9-14(10-8-13)32(30,31)27-18-12-17(24)16(23)11-15(18)19-25-26-20(28(19)6)22(4,5)29/h7-12,27,29H,1-6H3
InChIKeyMZNXGNRNXZQDQJ-UHFFFAOYSA-N
MW480.99 g/mol
LogP4.60
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24992585) has the molecular formula C22H26ClFN4O3S and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24992585
Molecular FormulaC22H26ClFN4O3S
Molecular Weight480.99 g/mol
Exact Mass480.14
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C(C)(C)O
InChIInChI=1S/C22H26ClFN4O3S/c1-21(2,3)13-7-9-14(10-8-13)32(30,31)27-18-12-17(24)16(23)11-15(18)19-25-26-20(28(19)6)22(4,5)29/h7-12,27,29H,1-6H3
InChIKeyMZNXGNRNXZQDQJ-UHFFFAOYSA-N
XLogP4.60
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 54.60
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-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24992585) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(-c2cc(Cl)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1C(C)(C)O.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is MZNXGNRNXZQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3S/c1-21(2,3)13-7-9-14(10-8-13)32(30,31)27-18-12-17(24)16(23)11-15(18)19-25-26-20(28(19)6)22(4,5)29/h7-12,27,29H,1-6H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 480.99 g/mol, XLogP of 4.60, 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-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24992585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).