(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C17H14Cl2N2O7S — CID 1107107

IUPAC(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O7S/c18-14-10-15(19)16(29(25,26)20-5-7-27-8-6-20)9-13(14)17(22)28-12-3-1-11(2-4-12)21(23)24/h1-4,9-10H,5-8H2
InChIKeyYZSLHTGHOYPHJC-UHFFFAOYSA-N
MW461.28 g/mol
LogP3.14
Rot. Bonds5

About (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 1107107) has the molecular formula C17H14Cl2N2O7S and a molecular weight of 461.28 g/mol. Its IUPAC name is (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID1107107
Molecular FormulaC17H14Cl2N2O7S
Molecular Weight461.28 g/mol
Exact Mass459.99
IUPAC Name(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2N2O7S/c18-14-10-15(19)16(29(25,26)20-5-7-27-8-6-20)9-13(14)17(22)28-12-3-1-11(2-4-12)21(23)24/h1-4,9-10H,5-8H2
InChIKeyYZSLHTGHOYPHJC-UHFFFAOYSA-N
XLogP3.14
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 53.14
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 43004454
2-hydroxyethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518137
2-methylpropyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518178
(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
(4-bromophenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 1124157
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-propan-2-ylbenzamide
CID 2994997
(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate
CID 140979425
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 1107107) is (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YZSLHTGHOYPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O7S/c18-14-10-15(19)16(29(25,26)20-5-7-27-8-6-20)9-13(14)17(22)28-12-3-1-11(2-4-12)21(23)24/h1-4,9-10H,5-8H2.
What are the key properties of (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 461.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1107107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).