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

C22H28N4O5S — CID 169248099

IUPAC4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(-n2nnc(C(O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIInChI=1S/C22H28N4O5S/c1-14-20(23-25-26(14)18-13-16(30-5)9-12-19(18)31-6)21(27)24-32(28,29)17-10-7-15(8-11-17)22(2,3)4/h7-13,21,24,27H,1-6H3
InChIKeyFVHXLOQSBSMQMP-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.86
Rot. Bonds7

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

4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide (PubChem CID 169248099) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
PubChem CID169248099
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(-n2nnc(C(O)NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIInChI=1S/C22H28N4O5S/c1-14-20(23-25-26(14)18-13-16(30-5)9-12-19(18)31-6)21(27)24-32(28,29)17-10-7-15(8-11-17)22(2,3)4/h7-13,21,24,27H,1-6H3
InChIKeyFVHXLOQSBSMQMP-UHFFFAOYSA-N
XLogP2.86
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
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
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
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
[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-sulfonyl chloride
CID 169248208
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
2-butan-2-yloxy-5-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzamide
CID 169248043

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide (CID 169248099) is 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide is COc1ccc(OC)c(-n2nnc(C(O)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]-hydroxymethyl]benzenesulfonamide?
The InChIKey is FVHXLOQSBSMQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-14-20(23-25-26(14)18-13-16(30-5)9-12-19(18)31-6)21(27)24-32(28,29)17-10-7-15(8-11-17)22(2,3)4/h7-13,21,24,27H,1-6H3.
What are the key properties of 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide?
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide has a molecular weight of 460.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide is sourced from PubChem (CID 169248099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).