5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid

C13H19FN2O4S — CID 82924057

IUPAC5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NC(C)CN(C)C)cc(C(=O)O)c1F
InChIInChI=1S/C13H19FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9(2)7-16(3)4/h5-6,9,15H,7H2,1-4H3,(H,17,18)
InChIKeyOMUFCMMRQIEZLY-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds6

About 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid

5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid (PubChem CID 82924057) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
PubChem CID82924057
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NC(C)CN(C)C)cc(C(=O)O)c1F
InChIInChI=1S/C13H19FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9(2)7-16(3)4/h5-6,9,15H,7H2,1-4H3,(H,17,18)
InChIKeyOMUFCMMRQIEZLY-UHFFFAOYSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 82945005
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
5-(ethoxysulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81435615
5-[2-(dimethylamino)ethylsulfonyl]-2-fluoro-3-methylbenzoic acid
CID 81434807
2-fluoro-3-methyl-5-(2-methylpentylsulfonyl)benzoic acid
CID 81435096
4-[1-(dimethylamino)propan-2-ylsulfamoyl]thiophene-2-carboxylic acid
CID 82945758
5-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 106168272
2-fluoro-3-methyl-5-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
CID 81426385
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid (CID 82924057) is 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NC(C)CN(C)C)cc(C(=O)O)c1F.
What is the InChIKey of 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid?
The InChIKey is OMUFCMMRQIEZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-8-5-10(6-11(12(8)14)13(17)18)21(19,20)15-9(2)7-16(3)4/h5-6,9,15H,7H2,1-4H3,(H,17,18).
What are the key properties of 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid?
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 82924057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).