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

C21H24ClFN4O4S2 — CID 24997036

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CS(C)(=O)=O)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24ClFN4O4S2/c1-21(2,3)13-6-8-14(9-7-13)33(30,31)26-18-11-17(23)16(22)10-15(18)20-25-24-19(27(20)4)12-32(5,28)29/h6-11,26H,12H2,1-5H3
InChIKeyYMUAVYHNSHVIDG-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.92
Rot. Bonds6

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24997036) has the molecular formula C21H24ClFN4O4S2 and a molecular weight of 515.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24997036
Molecular FormulaC21H24ClFN4O4S2
Molecular Weight515.03 g/mol
Exact Mass514.09
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCn1c(CS(C)(=O)=O)nnc1-c1cc(Cl)c(F)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24ClFN4O4S2/c1-21(2,3)13-6-8-14(9-7-13)33(30,31)26-18-11-17(23)16(22)10-15(18)20-25-24-19(27(20)4)12-32(5,28)29/h6-11,26H,12H2,1-5H3
InChIKeyYMUAVYHNSHVIDG-UHFFFAOYSA-N
XLogP3.92
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24992256
[5-[2-[(4-tert-butylphenyl)sulfonylamino]-4-fluoro-5-methylphenyl]-4-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 143613868
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
5-[2-[(4-tert-butylphenyl)sulfamoyl]-5-chloro-4-fluorophenyl]-4-methyl-1,2,4-triazole-3-carboxamide
CID 142699566
N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174573824
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
N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
CID 142699567
4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24994193

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24997036) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cn1c(CS(C)(=O)=O)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-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is YMUAVYHNSHVIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S2/c1-21(2,3)13-6-8-14(9-7-13)33(30,31)26-18-11-17(23)16(22)10-15(18)20-25-24-19(27(20)4)12-32(5,28)29/h6-11,26H,12H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 515.03 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).