3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid

C13H19FN2O4S — CID 61043671

IUPAC3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C13H19FN2O4S/c1-8(16(3)4)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15H,7H2,1-4H3,(H,17,18)
InChIKeyYDMDVWSBXHCQGX-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds6

About 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid

3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid (PubChem CID 61043671) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
PubChem CID61043671
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)N(C)C
InChIInChI=1S/C13H19FN2O4S/c1-8(16(3)4)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15H,7H2,1-4H3,(H,17,18)
InChIKeyYDMDVWSBXHCQGX-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

3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
3-fluoro-4-methyl-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654823
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid (CID 61043671) is 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NCC(C)N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid?
The InChIKey is YDMDVWSBXHCQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-8(16(3)4)7-15-21(19,20)12-6-10(13(17)18)5-11(14)9(12)2/h5-6,8,15H,7H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid?
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-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 3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 61043671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).