[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C24H22N4O4S — CID 1107147

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H22N4O4S/c1-17-11-12-23(22(15-17)28-25-20-9-2-3-10-21(20)26-28)32-24(29)18-7-6-8-19(16-18)33(30,31)27-13-4-5-14-27/h2-3,6-12,15-16H,4-5,13-14H2,1H3
InChIKeyVMSCOHMYCQXYRW-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.73
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1107147) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1107147
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H22N4O4S/c1-17-11-12-23(22(15-17)28-25-20-9-2-3-10-21(20)26-28)32-24(29)18-7-6-8-19(16-18)33(30,31)27-13-4-5-14-27/h2-3,6-12,15-16H,4-5,13-14H2,1H3
InChIKeyVMSCOHMYCQXYRW-UHFFFAOYSA-N
XLogP3.73
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 1107147) is [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VMSCOHMYCQXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-17-11-12-23(22(15-17)28-25-20-9-2-3-10-21(20)26-28)32-24(29)18-7-6-8-19(16-18)33(30,31)27-13-4-5-14-27/h2-3,6-12,15-16H,4-5,13-14H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 462.53 g/mol, XLogP of 3.73, 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-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1107147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).