[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate

C23H27FN4O4S — CID 143613868

IUPAC[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cc(C)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C23H27FN4O4S/c1-14-11-18(22-26-25-21(28(22)6)13-32-15(2)29)20(12-19(14)24)27-33(30,31)17-9-7-16(8-10-17)23(3,4)5/h7-12,27H,13H2,1-6H3
InChIKeyJNPJRTGIWZHKTC-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.09
Rot. Bonds6

About [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate

[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate (PubChem CID 143613868) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
PubChem CID143613868
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
SMILESCC(=O)OCc1nnc(-c2cc(C)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C
InChIInChI=1S/C23H27FN4O4S/c1-14-11-18(22-26-25-21(28(22)6)13-32-15(2)29)20(12-19(14)24)27-33(30,31)17-9-7-16(8-10-17)23(3,4)5/h7-12,27H,13H2,1-6H3
InChIKeyJNPJRTGIWZHKTC-UHFFFAOYSA-N
XLogP4.09
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-[2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 66908454
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24997036
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24992256
4-tert-butyl-N-[4-chloro-5-fluoro-2-(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302991
4-tert-butyl-N-[4-chloro-2-[5-ethyl-4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-5-fluorophenyl]benzenesulfonamide
CID 59303077
4-tert-butyl-N-[4-chloro-2-[5-(2,3-dihydrofuran-4-yl)-4-methyl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 70892106
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
CID 142699566
2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane
CID 159039422
4-tert-butyl-N-[5-chloro-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 59302990
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The IUPAC name of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate (CID 143613868) is [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate.
What is the SMILES notation for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The canonical SMILES for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate is CC(=O)OCc1nnc(-c2cc(C)c(F)cc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C.
What is the InChIKey of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
The InChIKey is JNPJRTGIWZHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-14-11-18(22-26-25-21(28(22)6)13-32-15(2)29)20(12-19(14)24)27-33(30,31)17-9-7-16(8-10-17)23(3,4)5/h7-12,27H,13H2,1-6H3.
What are the key properties of [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate?
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate has a molecular weight of 474.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate is sourced from PubChem (CID 143613868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).