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

C17H16BrNO5S — CID 1116102

IUPAC(4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16BrNO5S/c18-14-4-6-15(7-5-14)24-17(20)13-2-1-3-16(12-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2
InChIKeyDPDPYRKYJREWLC-UHFFFAOYSA-N
MW426.29 g/mol
LogP2.69
Rot. Bonds4

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

(4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1116102) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate
PubChem CID1116102
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name(4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16BrNO5S/c18-14-4-6-15(7-5-14)24-17(20)13-2-1-3-16(12-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2
InChIKeyDPDPYRKYJREWLC-UHFFFAOYSA-N
XLogP2.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Bromophenyl 4-methyl-3-(4-morpholinylsulfonyl)benzoate
CID 1124172
4-methyl-2-oxo-2H-chromen-6-yl 3-(4-morpholinylsulfonyl)benzoate
CID 1242715
4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
CID 1315417
Phenyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2572948
2-(4-Methoxyphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2640648
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-(2,6-Dimethylphenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 4796417
2-(4-Methylphenoxy)ethyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16229063
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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate (CID 1116102) is (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DPDPYRKYJREWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c18-14-4-6-15(7-5-14)24-17(20)13-2-1-3-16(12-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2.
What are the key properties of (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate?
(4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 426.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1116102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).