[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate

C26H26N4O4S — CID 1036870

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H26N4O4S/c1-18-12-14-29(15-13-18)35(32,33)21-7-5-6-20(17-21)26(31)34-25-11-10-19(2)16-24(25)30-27-22-8-3-4-9-23(22)28-30/h3-11,16-18H,12-15H2,1-2H3
InChIKeySGKWSFKFEVHJIB-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.37
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 1036870) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID1036870
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H26N4O4S/c1-18-12-14-29(15-13-18)35(32,33)21-7-5-6-20(17-21)26(31)34-25-11-10-19(2)16-24(25)30-27-22-8-3-4-9-23(22)28-30/h3-11,16-18H,12-15H2,1-2H3
InChIKeySGKWSFKFEVHJIB-UHFFFAOYSA-N
XLogP4.37
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-5-(morpholin-4-ylsulfonyl)benzamide
CID 1275933
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-[(dimethylamino)sulfonyl]benzoate
CID 1217157
3-(Pyrrolidine-1-sulfonyl)-benzoic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1107147
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 4-[(dimethylamino)sulfonyl]benzoate
CID 1262701
2-(2H-1,2,3-Benzotriazol-2-YL)-4-methylphenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 993928
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
2-(2-Hydrobenzotriazol-2-yl)-4-methylphenyl 3-(morpholin-4-ylsulfonyl)benzoate
CID 3112602
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 3-methylbenzoate
CID 576815
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-(azepan-1-ylsulfonyl)benzoate
CID 1107148
2-(2H-1,2,3-Benzotriazol-2-YL)-4-methylphenyl 2,4-dichloro-5-(morpholine-4-sulfonyl)benzoate
CID 1510755
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-methylbenzoate
CID 749890
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
CID 1040699

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 1036870) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate is Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is SGKWSFKFEVHJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-18-12-14-29(15-13-18)35(32,33)21-7-5-6-20(17-21)26(31)34-25-11-10-19(2)16-24(25)30-27-22-8-3-4-9-23(22)28-30/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 490.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 1036870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).