[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C25H24N4O6S — CID 1040987

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H24N4O6S/c1-17-7-9-22(21(15-17)29-26-19-5-3-4-6-20(19)27-29)35-25(30)18-8-10-23(33-2)24(16-18)36(31,32)28-11-13-34-14-12-28/h3-10,15-16H,11-14H2,1-2H3
InChIKeyBRBSFDKOARCDTJ-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.98
Rot. Bonds6

About [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1040987) has the molecular formula C25H24N4O6S and a molecular weight of 508.56 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1040987
Molecular FormulaC25H24N4O6S
Molecular Weight508.56 g/mol
Exact Mass508.14
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H24N4O6S/c1-17-7-9-22(21(15-17)29-26-19-5-3-4-6-20(19)27-29)35-25(30)18-8-10-23(33-2)24(16-18)36(31,32)28-11-13-34-14-12-28/h3-10,15-16H,11-14H2,1-2H3
InChIKeyBRBSFDKOARCDTJ-UHFFFAOYSA-N
XLogP2.98
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 1040987) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)Oc2ccc(C)cc2-n2nc3ccccc3n2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is BRBSFDKOARCDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S/c1-17-7-9-22(21(15-17)29-26-19-5-3-4-6-20(19)27-29)35-25(30)18-8-10-23(33-2)24(16-18)36(31,32)28-11-13-34-14-12-28/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 508.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1040987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).