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

C25H23BrN4O4S — CID 1040699

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H23BrN4O4S/c1-17-9-12-23(22(15-17)30-27-20-7-3-4-8-21(20)28-30)34-25(31)18-10-11-19(26)24(16-18)35(32,33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyLGXNRUDJFJMOFM-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.89
Rot. Bonds5

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1040699) has the molecular formula C25H23BrN4O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
PubChem CID1040699
Molecular FormulaC25H23BrN4O4S
Molecular Weight555.45 g/mol
Exact Mass554.06
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H23BrN4O4S/c1-17-9-12-23(22(15-17)30-27-20-7-3-4-8-21(20)28-30)34-25(31)18-10-11-19(26)24(16-18)35(32,33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3
InChIKeyLGXNRUDJFJMOFM-UHFFFAOYSA-N
XLogP4.89
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.89
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
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-(pyrrolidin-1-ylsulfonyl)benzoate
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-benzotriazol-2-yl)-4-methylphenyl 3-(morpholin-4-ylsulfonyl)benzoate
CID 3112602
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 1036870
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-bromobenzoate
CID 1039780
2-(2H-benzotriazol-2-yl)-4-methylphenyl 3-(azepan-1-ylsulfonyl)benzoate
CID 1107148
2-(2H-benzotriazol-2-yl)-4-methylphenyl 4-methoxy-3-(morpholin-4-ylsulfonyl)benzoate
CID 1040987
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-(diethylsulfamoyl)benzoate
CID 1041396
2-(2H-benzotriazol-2-yl)-4-methylphenyl 2-chloro-5-(piperidin-1-ylsulfonyl)benzoate
CID 1102151

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate (CID 1040699) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is LGXNRUDJFJMOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O4S/c1-17-9-12-23(22(15-17)30-27-20-7-3-4-8-21(20)28-30)34-25(31)18-10-11-19(26)24(16-18)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] 4-bromo-3-piperidin-1-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 555.45 g/mol, XLogP of 4.89, 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] 4-bromo-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1040699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).