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

C23H26ClFN4O3S — CID 91498960

IUPAC4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2C2(C3CCCCO3)N=CN=N2)cc1
InChIInChI=1S/C23H26ClFN4O3S/c1-22(2,3)15-7-9-16(10-8-15)33(30,31)28-20-13-19(25)18(24)12-17(20)23(26-14-27-29-23)21-6-4-5-11-32-21/h7-10,12-14,21,28H,4-6,11H2,1-3H3
InChIKeyOOFSXDONLVXXFY-UHFFFAOYSA-N
MW493.00 g/mol
LogP5.79
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 91498960) has the molecular formula C23H26ClFN4O3S and a molecular weight of 493.00 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID91498960
Molecular FormulaC23H26ClFN4O3S
Molecular Weight493.00 g/mol
Exact Mass492.14
IUPAC Name4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2C2(C3CCCCO3)N=CN=N2)cc1
InChIInChI=1S/C23H26ClFN4O3S/c1-22(2,3)15-7-9-16(10-8-15)33(30,31)28-20-13-19(25)18(24)12-17(20)23(26-14-27-29-23)21-6-4-5-11-32-21/h7-10,12-14,21,28H,4-6,11H2,1-3H3
InChIKeyOOFSXDONLVXXFY-UHFFFAOYSA-N
XLogP5.79
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.00
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-2-methylphenyl)benzenesulfonamide
CID 3644153
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-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 24997036
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
3-bromo-4-chloro-N-(2,5-difluoro-4-methylphenyl)benzenesulfonamide
CID 106612798
5-[(4-tert-butylphenyl)sulfonylamino]-2,4-dichlorobenzamide
CID 2856958
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
[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-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 91498960) is 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(Cl)cc2C2(C3CCCCO3)N=CN=N2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is OOFSXDONLVXXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S/c1-22(2,3)15-7-9-16(10-8-15)33(30,31)28-20-13-19(25)18(24)12-17(20)23(26-14-27-29-23)21-6-4-5-11-32-21/h7-10,12-14,21,28H,4-6,11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-5-fluoro-2-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 493.00 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 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-[3-(oxan-2-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 91498960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).