5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid

C12H14N2O5S — CID 61209613

IUPAC5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NCC#N)cc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-2-7-19-11-4-3-9(8-10(11)12(15)16)20(17,18)14-6-5-13/h3-4,8,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyORLVRTDHDNDNIO-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.98
Rot. Bonds7

About 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid

5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid (PubChem CID 61209613) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
PubChem CID61209613
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(S(=O)(=O)NCC#N)cc1C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-2-7-19-11-4-3-9(8-10(11)12(15)16)20(17,18)14-6-5-13/h3-4,8,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyORLVRTDHDNDNIO-UHFFFAOYSA-N
XLogP0.98
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 43499085
5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
CID 113240417
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
2-ethoxy-5-[(2-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 104654511

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid (CID 61209613) is 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid is CCCOc1ccc(S(=O)(=O)NCC#N)cc1C(=O)O.
What is the InChIKey of 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid?
The InChIKey is ORLVRTDHDNDNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-7-19-11-4-3-9(8-10(11)12(15)16)20(17,18)14-6-5-13/h3-4,8,14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid?
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid is sourced from PubChem (CID 61209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).