5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid

C16H24N2O4S — CID 99986428

IUPAC5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O4S/c1-12(2)7-8-17-23(21,22)13-5-6-15(14(11-13)16(19)20)18-9-3-4-10-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyANGGDZGUCMJOOW-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.31
Rot. Bonds7

About 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid

5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 99986428) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
PubChem CID99986428
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C16H24N2O4S/c1-12(2)7-8-17-23(21,22)13-5-6-15(14(11-13)16(19)20)18-9-3-4-10-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H,19,20)
InChIKeyANGGDZGUCMJOOW-UHFFFAOYSA-N
XLogP2.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-1-yl-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981819
5-(3-ethoxypropylsulfamoyl)-2-piperidin-1-ylbenzoic acid
CID 99985963
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
2-morpholin-4-yl-5-(propylsulfamoyl)benzoic acid
CID 99981682
5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
CID 59793636
1-[4-(azepan-1-yl)-4-oxobutanoyl]-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 53025625
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 5062232
5-[5-(3-methylbutylsulfamoyl)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid
CID 20858685
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
5-(3-ethoxypropylsulfamoyl)-2-morpholin-4-ylbenzoic acid
CID 99985967

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid (CID 99986428) is 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid is CC(C)CCNS(=O)(=O)c1ccc(N2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is ANGGDZGUCMJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(2)7-8-17-23(21,22)13-5-6-15(14(11-13)16(19)20)18-9-3-4-10-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid?
5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 340.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 99986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).