[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate

C26H26N4O4S — CID 1107148

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H26N4O4S/c1-19-13-14-25(24(17-19)30-27-22-11-4-5-12-23(22)28-30)34-26(31)20-9-8-10-21(18-20)35(32,33)29-15-6-2-3-7-16-29/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3
InChIKeyHLXXLOOVCCVEGP-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.51
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 1107148) 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-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID1107148
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C26H26N4O4S/c1-19-13-14-25(24(17-19)30-27-22-11-4-5-12-23(22)28-30)34-26(31)20-9-8-10-21(18-20)35(32,33)29-15-6-2-3-7-16-29/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3
InChIKeyHLXXLOOVCCVEGP-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 1036870
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-fluorobenzoate
CID 827686

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 1107148) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate is Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is HLXXLOOVCCVEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-19-13-14-25(24(17-19)30-27-22-11-4-5-12-23(22)28-30)34-26(31)20-9-8-10-21(18-20)35(32,33)29-15-6-2-3-7-16-29/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 490.59 g/mol, XLogP of 4.51, 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-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 1107148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).