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

C22H23ClN6O2S — CID 24994193

IUPAC4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccn[nH]1
InChIInChI=1S/C22H23ClN6O2S/c1-14-25-27-21(29(14)20-11-12-24-26-20)18-13-16(23)7-10-19(18)28-32(30,31)17-8-5-15(6-9-17)22(2,3)4/h5-13,28H,1-4H3,(H,24,26)
InChIKeyREULEKWQCQGRKO-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.72
Rot. Bonds5

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

4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 24994193) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID24994193
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccn[nH]1
InChIInChI=1S/C22H23ClN6O2S/c1-14-25-27-21(29(14)20-11-12-24-26-20)18-13-16(23)7-10-19(18)28-32(30,31)17-8-5-15(6-9-17)22(2,3)4/h5-13,28H,1-4H3,(H,24,26)
InChIKeyREULEKWQCQGRKO-UHFFFAOYSA-N
XLogP4.72
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 87203119
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CID 59303038
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
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4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
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
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
CID 142784093
4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
CID 25134921
4-tert-butyl-N-[4-chloro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 25134676

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 24994193) is 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cc1nnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1-c1ccn[nH]1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is REULEKWQCQGRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-14-25-27-21(29(14)20-11-12-24-26-20)18-13-16(23)7-10-19(18)28-32(30,31)17-8-5-15(6-9-17)22(2,3)4/h5-13,28H,1-4H3,(H,24,26).
What are the key properties of 4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 470.99 g/mol, XLogP of 4.72, 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-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24994193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).