(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C18H17BrN2O7S — CID 2706700

IUPAC(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrN2O7S/c19-16-6-3-14(11-17(16)29(25,26)20-7-9-27-10-8-20)18(22)28-12-13-1-4-15(5-2-13)21(23)24/h1-6,11H,7-10,12H2
InChIKeyVFKUWNSTERXBBE-UHFFFAOYSA-N
MW485.31 g/mol
LogP2.74
Rot. Bonds6

About (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate

(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2706700) has the molecular formula C18H17BrN2O7S and a molecular weight of 485.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2706700
Molecular FormulaC18H17BrN2O7S
Molecular Weight485.31 g/mol
Exact Mass483.99
IUPAC Name(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrN2O7S/c19-16-6-3-14(11-17(16)29(25,26)20-7-9-27-10-8-20)18(22)28-12-13-1-4-15(5-2-13)21(23)24/h1-6,11H,7-10,12H2
InChIKeyVFKUWNSTERXBBE-UHFFFAOYSA-N
XLogP2.74
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 574006
(4-nitrophenyl)methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 30876470
(4-chlorophenyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 1079076
4-bromo-3-morpholin-4-ylsulfonyl-N-[(2-nitrophenyl)methyl]benzamide
CID 55798882
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 16596227
(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2706700) is (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VFKUWNSTERXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O7S/c19-16-6-3-14(11-17(16)29(25,26)20-7-9-27-10-8-20)18(22)28-12-13-1-4-15(5-2-13)21(23)24/h1-6,11H,7-10,12H2.
What are the key properties of (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 485.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2706700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).