[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C25H23ClN4O4S — CID 1102151

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H23ClN4O4S/c1-17-9-12-24(23(15-17)30-27-21-7-3-4-8-22(21)28-30)34-25(31)19-16-18(10-11-20(19)26)35(32,33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyRCLBZUQNJJCAOU-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.78
Rot. Bonds5

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 1102151) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID1102151
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H23ClN4O4S/c1-17-9-12-24(23(15-17)30-27-21-7-3-4-8-22(21)28-30)34-25(31)19-16-18(10-11-20(19)26)35(32,33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyRCLBZUQNJJCAOU-UHFFFAOYSA-N
XLogP4.78
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.78
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] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 1102151) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is RCLBZUQNJJCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-17-9-12-24(23(15-17)30-27-21-7-3-4-8-22(21)28-30)34-25(31)19-16-18(10-11-20(19)26)35(32,33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 511.00 g/mol, XLogP of 4.78, 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] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1102151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).