(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C18H18BrNO5S — CID 1124172

IUPAC(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18BrNO5S/c1-13-6-7-14(18(21)25-16-5-3-2-4-15(16)19)12-17(13)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyLKVVDEMKJBMVCT-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.00
Rot. Bonds4

About (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate

(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1124172) has the molecular formula C18H18BrNO5S and a molecular weight of 440.32 g/mol. Its IUPAC name is (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1124172
Molecular FormulaC18H18BrNO5S
Molecular Weight440.32 g/mol
Exact Mass439.01
IUPAC Name(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18BrNO5S/c1-13-6-7-14(18(21)25-16-5-3-2-4-15(16)19)12-17(13)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyLKVVDEMKJBMVCT-UHFFFAOYSA-N
XLogP3.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
CID 1315417
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
2-Phenoxyethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2640663
(3-Fluoro-4-methoxyphenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2684559
2-(2-Fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 3952581
2-(4-Methylphenoxy)ethyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16229063
2-(3-Chlorophenoxy)ethyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16285042
1-[4-[4-[2-(4-Bromophenoxy)ethyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16316867
(4-Bromo-2-fluorophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24819894
(3-Bromophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 24982958
3-(Morpholine-4-sulfonyl)-benzoic acid 4-bromo-phenyl ester
CID 1116102
2-(3-Methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1124172) is (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LKVVDEMKJBMVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5S/c1-13-6-7-14(18(21)25-16-5-3-2-4-15(16)19)12-17(13)26(22,23)20-8-10-24-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
(2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 440.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1124172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).