2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid

C11H11NO5S — CID 43323987

IUPAC2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)8-4-5-10(17-2)9(7-8)11(13)14/h1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeyCTEBXIUMSCJBRR-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.30
Rot. Bonds5

About 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid

2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid (PubChem CID 43323987) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
PubChem CID43323987
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
SMILESC#CCNS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)8-4-5-10(17-2)9(7-8)11(13)14/h1,4-5,7,12H,6H2,2H3,(H,13,14)
InChIKeyCTEBXIUMSCJBRR-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

2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
2-methoxy-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 83005779
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The IUPAC name of 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid (CID 43323987) is 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid is C#CCNS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
The InChIKey is CTEBXIUMSCJBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-3-6-12-18(15,16)8-4-5-10(17-2)9(7-8)11(13)14/h1,4-5,7,12H,6H2,2H3,(H,13,14).
What are the key properties of 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid?
2-methoxy-5-(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 2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 43323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).