3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid

C11H14N2O6S — CID 89455462

IUPAC3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CCC(N)=O
InChIInChI=1S/C11H14N2O6S/c1-19-9-3-2-7(11(15)16)6-8(9)13-20(17,18)5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyYTDHNPCSBJEWKS-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.01
Rot. Bonds7

About 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid

3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid (PubChem CID 89455462) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
PubChem CID89455462
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CCC(N)=O
InChIInChI=1S/C11H14N2O6S/c1-19-9-3-2-7(11(15)16)6-8(9)13-20(17,18)5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyYTDHNPCSBJEWKS-UHFFFAOYSA-N
XLogP0.01
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
4-methoxy-3-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
CID 138043382
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
4-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 107264897
3-[[butyl(methyl)sulfamoyl]amino]-4-methoxybenzoic acid
CID 63742420
4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
CID 175018182
4-chloro-3-(2-methoxyethylsulfonylamino)benzoic acid
CID 55010075
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid (CID 89455462) is 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)CCC(N)=O.
What is the InChIKey of 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid?
The InChIKey is YTDHNPCSBJEWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-19-9-3-2-7(11(15)16)6-8(9)13-20(17,18)5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid?
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 89455462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).