5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid

C13H20N2O5S — CID 60658564

IUPAC5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-15(2)21(18,19)10-5-6-12(11(9-10)13(16)17)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyQJMFFKSGYVDYKB-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.08
Rot. Bonds8

About 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid

5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid (PubChem CID 60658564) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
PubChem CID60658564
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
SMILESCOCCCNc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-15(2)21(18,19)10-5-6-12(11(9-10)13(16)17)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyQJMFFKSGYVDYKB-UHFFFAOYSA-N
XLogP1.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.08
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

2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-(3-methoxypropylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984062
5-(dimethylsulfamoyl)-2-(2-ethoxyethylamino)benzoic acid
CID 60964537
2-(2-methoxyethylamino)-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 99984056
4-amino-3-(3-methoxypropylamino)-N,N-dimethylbenzenesulfonamide
CID 82898353
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
CID 99985030
3-amino-4-(2-methoxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43162681
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-(dimethylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 60702313
2-(3-methoxypropylamino)-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985482
2-(2-methoxyethylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99986909
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid (CID 60658564) is 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid is COCCCNc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid?
The InChIKey is QJMFFKSGYVDYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-15(2)21(18,19)10-5-6-12(11(9-10)13(16)17)14-7-4-8-20-3/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid?
5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid is sourced from PubChem (CID 60658564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).