5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid

C17H19NO6S — CID 113240417

IUPAC5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NOCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H19NO6S/c1-2-10-23-16-9-8-14(11-15(16)17(19)20)25(21,22)18-24-12-13-6-4-3-5-7-13/h3-9,11,18H,2,10,12H2,1H3,(H,19,20)
InChIKeyUSEXXVWZOUAVLA-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.58
Rot. Bonds9

About 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid

5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid (PubChem CID 113240417) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
PubChem CID113240417
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NOCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H19NO6S/c1-2-10-23-16-9-8-14(11-15(16)17(19)20)25(21,22)18-24-12-13-6-4-3-5-7-13/h3-9,11,18H,2,10,12H2,1H3,(H,19,20)
InChIKeyUSEXXVWZOUAVLA-UHFFFAOYSA-N
XLogP2.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 43499085
5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864
5-[[3-(methoxymethyl)phenyl]sulfamoyl]-2-propoxybenzamide
CID 171134322
5-(ethoxysulfamoyl)-2-hydroxybenzoic acid
CID 60700742
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
5-iodo-2-propoxybenzoic acid
CID 10804556
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-hydroxy-5-(2-methoxyethoxysulfamoyl)benzoic acid
CID 82707336
2-chloro-5-(2-methoxyethoxysulfamoyl)benzoic acid
CID 82706672

Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid (CID 113240417) is 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid is CCCOc1ccc(S(=O)(=O)NOCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid?
The InChIKey is USEXXVWZOUAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-2-10-23-16-9-8-14(11-15(16)17(19)20)25(21,22)18-24-12-13-6-4-3-5-7-13/h3-9,11,18H,2,10,12H2,1H3,(H,19,20).
What are the key properties of 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid?
5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid has a molecular weight of 365.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid is sourced from PubChem (CID 113240417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).