3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid

C11H11NO5S — CID 102694677

IUPAC3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)10-5-4-8(11(13)14)7-9(10)17-2/h1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeyNDJOFTVUCORNQA-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.30
Rot. Bonds5

About 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid

3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid (PubChem CID 102694677) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
PubChem CID102694677
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)10-5-4-8(11(13)14)7-9(10)17-2/h1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeyNDJOFTVUCORNQA-UHFFFAOYSA-N
XLogP0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426922
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
CID 102694796

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid (CID 102694677) is 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid is C#CCNS(=O)(=O)c1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid?
The InChIKey is NDJOFTVUCORNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)10-5-4-8(11(13)14)7-9(10)17-2/h1,4-5,7,12H,6H2,2H3,(H,13,14).
What are the key properties of 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid?
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 102694677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).