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

C24H21BrN4O5S — CID 3667845

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H21BrN4O5S/c1-16-6-9-22(21(14-16)29-26-19-4-2-3-5-20(19)27-29)34-24(30)17-7-8-18(25)23(15-17)35(31,32)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3
InChIKeyLWIJHXLXPCHNCI-UHFFFAOYSA-N
MW557.43 g/mol
LogP3.73
Rot. Bonds5

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3667845) has the molecular formula C24H21BrN4O5S and a molecular weight of 557.43 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3667845
Molecular FormulaC24H21BrN4O5S
Molecular Weight557.43 g/mol
Exact Mass556.04
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H21BrN4O5S/c1-16-6-9-22(21(14-16)29-26-19-4-2-3-5-20(19)27-29)34-24(30)17-7-8-18(25)23(15-17)35(31,32)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3
InChIKeyLWIJHXLXPCHNCI-UHFFFAOYSA-N
XLogP3.73
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-Hydrobenzotriazol-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-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-bromo-3-piperidin-1-ylsulfonylbenzoate
CID 1040699
2-(2H-benzotriazol-2-yl)-4-methylphenyl 4-methoxy-3-(morpholin-4-ylsulfonyl)benzoate
CID 1040987

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 3667845) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LWIJHXLXPCHNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O5S/c1-16-6-9-22(21(14-16)29-26-19-4-2-3-5-20(19)27-29)34-24(30)17-7-8-18(25)23(15-17)35(31,32)28-10-12-33-13-11-28/h2-9,14-15H,10-13H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 557.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3667845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).