4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide

C21H26N4O4S — CID 169248063

IUPAC4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(OC)c(-n2nnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIInChI=1S/C21H26N4O4S/c1-14-20(22-24-25(14)18-13-16(28-5)9-12-19(18)29-6)23-30(26,27)17-10-7-15(8-11-17)21(2,3)4/h7-13,23H,1-6H3
InChIKeyHKIYXNAJRJQLRZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.69
Rot. Bonds6

About 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide

4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide (PubChem CID 169248063) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
PubChem CID169248063
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
SMILESCOc1ccc(OC)c(-n2nnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIInChI=1S/C21H26N4O4S/c1-14-20(22-24-25(14)18-13-16(28-5)9-12-19(18)29-6)23-30(26,27)17-10-7-15(8-11-17)21(2,3)4/h7-13,23H,1-6H3
InChIKeyHKIYXNAJRJQLRZ-UHFFFAOYSA-N
XLogP3.69
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
CID 160604411
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
N-(4-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-amine
CID 130471929
4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
CID 161011216
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
2-butan-2-yloxy-5-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzamide
CID 169248043
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide (CID 169248063) is 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide is COc1ccc(OC)c(-n2nnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1.
What is the InChIKey of 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide?
The InChIKey is HKIYXNAJRJQLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-20(22-24-25(14)18-13-16(28-5)9-12-19(18)29-6)23-30(26,27)17-10-7-15(8-11-17)21(2,3)4/h7-13,23H,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide?
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 3.69, 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-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 169248063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).