(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C18H18N2O8S — CID 1379134

IUPAC(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O8S/c1-26-16-7-2-13(12-17(16)29(24,25)19-8-10-27-11-9-19)18(21)28-15-5-3-14(4-6-15)20(22)23/h2-7,12H,8-11H2,1H3
InChIKeyFSADMUSFCYVGGI-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.84
Rot. Bonds6

About (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1379134) has the molecular formula C18H18N2O8S and a molecular weight of 422.42 g/mol. Its IUPAC name is (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1379134
Molecular FormulaC18H18N2O8S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C18H18N2O8S/c1-26-16-7-2-13(12-17(16)29(24,25)19-8-10-27-11-9-19)18(21)28-15-5-3-14(4-6-15)20(22)23/h2-7,12H,8-11H2,1H3
InChIKeyFSADMUSFCYVGGI-UHFFFAOYSA-N
XLogP1.84
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42996325
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(2-methoxy-5-nitrophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42983402
(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 1107107
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
2-(4-methylphenoxy)ethyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2652455
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 3892658
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316026

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 1379134) is (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FSADMUSFCYVGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O8S/c1-26-16-7-2-13(12-17(16)29(24,25)19-8-10-27-11-9-19)18(21)28-15-5-3-14(4-6-15)20(22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 422.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1379134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).