(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C17H15BrClNO5S — CID 1127061

IUPAC(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H15BrClNO5S/c18-14-3-1-2-4-16(14)25-17(21)13-11-12(5-6-15(13)19)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2
InChIKeyZAKRPRHJLWWXBB-UHFFFAOYSA-N
MW460.73 g/mol
LogP3.34
Rot. Bonds4

About (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate

(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 1127061) has the molecular formula C17H15BrClNO5S and a molecular weight of 460.73 g/mol. Its IUPAC name is (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID1127061
Molecular FormulaC17H15BrClNO5S
Molecular Weight460.73 g/mol
Exact Mass458.95
IUPAC Name(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccccc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H15BrClNO5S/c18-14-3-1-2-4-16(14)25-17(21)13-11-12(5-6-15(13)19)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2
InChIKeyZAKRPRHJLWWXBB-UHFFFAOYSA-N
XLogP3.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.73
LogP ≤ 53.34
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

methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059
2-phenylethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1081914
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2370556
(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 7803565
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2367280
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2546782
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
(2-bromo-4-chlorophenyl) 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 26664818

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 1127061) is (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccccc1Br)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZAKRPRHJLWWXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO5S/c18-14-3-1-2-4-16(14)25-17(21)13-11-12(5-6-15(13)19)26(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2.
What are the key properties of (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 460.73 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1127061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).