4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide

C20H23ClN4O2S — CID 143780453

IUPAC4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1nnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H23ClN4O2S/c1-13-14(2)25(24-22-13)19-12-16(21)8-11-18(19)23-28(26,27)17-9-6-15(7-10-17)20(3,4)5/h6-12,23H,1-5H3
InChIKeyAXGCZPFOKPVECC-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.64
Rot. Bonds4

About 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide (PubChem CID 143780453) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
PubChem CID143780453
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1nnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C20H23ClN4O2S/c1-13-14(2)25(24-22-13)19-12-16(21)8-11-18(19)23-28(26,27)17-9-6-15(7-10-17)20(3,4)5/h6-12,23H,1-5H3
InChIKeyAXGCZPFOKPVECC-UHFFFAOYSA-N
XLogP4.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
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4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
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4-tert-butyl-N-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]benzenesulfonamide
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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-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134984
4-tert-butyl-N-(4-chloro-2-imidazo[4,5-c]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134925
N-[4-chloro-2-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]phenyl]benzenesulfonamide
CID 154034455
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide (CID 143780453) is 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide is Cc1nnn(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide?
The InChIKey is AXGCZPFOKPVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13-14(2)25(24-22-13)19-12-16(21)8-11-18(19)23-28(26,27)17-9-6-15(7-10-17)20(3,4)5/h6-12,23H,1-5H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 143780453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).