2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid

C12H18N2O5S — CID 63009379

IUPAC2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
SMILESCOCCCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)11-5-4-9(20(13,17)18)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)(H2,13,17,18)
InChIKeyXYBMRTPBUDSEOX-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.50
Rot. Bonds7

About 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid

2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid (PubChem CID 63009379) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
PubChem CID63009379
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
SMILESCOCCCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)11-5-4-9(20(13,17)18)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)(H2,13,17,18)
InChIKeyXYBMRTPBUDSEOX-UHFFFAOYSA-N
XLogP0.50
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
CID 122059502
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998
3-[3-methoxypropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114288657
1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62985550
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
4-[3-methoxypropyl(methyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244760
5-amino-3-[3-methoxypropyl(methyl)amino]-2-methylbenzenesulfonamide
CID 79895968
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid (CID 63009379) is 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid is COCCCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid?
The InChIKey is XYBMRTPBUDSEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)11-5-4-9(20(13,17)18)8-10(11)12(15)16/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)(H2,13,17,18).
What are the key properties of 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid?
2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 63009379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).