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

C24H21BrN4O4S — CID 1117961

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H21BrN4O4S/c1-16-8-11-22(21(14-16)29-26-19-6-2-3-7-20(19)27-29)33-24(30)17-9-10-18(25)23(15-17)34(31,32)28-12-4-5-13-28/h2-3,6-11,14-15H,4-5,12-13H2,1H3
InChIKeyIPNVIMBYCAFOKR-UHFFFAOYSA-N
MW541.43 g/mol
LogP4.50
Rot. Bonds5

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 1117961) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID1117961
Molecular FormulaC24H21BrN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.05
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H21BrN4O4S/c1-16-8-11-22(21(14-16)29-26-19-6-2-3-7-20(19)27-29)33-24(30)17-9-10-18(25)23(15-17)34(31,32)28-12-4-5-13-28/h2-3,6-11,14-15H,4-5,12-13H2,1H3
InChIKeyIPNVIMBYCAFOKR-UHFFFAOYSA-N
XLogP4.50
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 54.50
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-(benzotriazol-2-yl)-4-methylphenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 1127079
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
CID 23991142
(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8928403
[2-(benzotriazol-2-yl)-4-methylphenyl] benzenesulfonate
CID 3091573
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate (CID 1117961) is [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(OC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is IPNVIMBYCAFOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-16-8-11-22(21(14-16)29-26-19-6-2-3-7-20(19)27-29)33-24(30)17-9-10-18(25)23(15-17)34(31,32)28-12-4-5-13-28/h2-3,6-11,14-15H,4-5,12-13H2,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-bromo-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 541.43 g/mol, XLogP of 4.50, 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-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1117961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).