(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate

C18H19NO6S — CID 2450004

IUPAC(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-24-17-10-9-14(26(19,22)23)12-15(17)18(21)25-11-5-8-16(20)13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,22,23)
InChIKeyJELMILOKEKSPDN-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.16
Rot. Bonds8

About (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate

(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate (PubChem CID 2450004) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate
PubChem CID2450004
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-24-17-10-9-14(26(19,22)23)12-15(17)18(21)25-11-5-8-16(20)13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,22,23)
InChIKeyJELMILOKEKSPDN-UHFFFAOYSA-N
XLogP2.16
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate (CID 2450004) is (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC(=O)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is JELMILOKEKSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-24-17-10-9-14(26(19,22)23)12-15(17)18(21)25-11-5-8-16(20)13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,19,22,23).
What are the key properties of (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate?
(4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 377.42 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 2450004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).