4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid

C18H19ClN2O4S — CID 113437746

IUPAC4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C18H19ClN2O4S/c19-17-10-15(6-7-16(17)18(22)23)26(24,25)20-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2,(H,22,23)
InChIKeyCFRGUIAIEACAKG-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.59
Rot. Bonds6

About 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid

4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid (PubChem CID 113437746) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
PubChem CID113437746
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C18H19ClN2O4S/c19-17-10-15(6-7-16(17)18(22)23)26(24,25)20-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2,(H,22,23)
InChIKeyCFRGUIAIEACAKG-UHFFFAOYSA-N
XLogP2.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
2-chloro-4-(oxetan-3-ylsulfamoyl)benzoic acid
CID 107090176
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(dimethylamino)pyridine-3-sulfonamide
CID 166097329
4-amino-N-(1-benzylpiperidin-3-yl)-3-fluorobenzenesulfonamide
CID 113343263
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
5-[benzyl(methyl)sulfamoyl]-N-[(3R)-1-benzylpyrrolidin-3-yl]-2-chlorobenzamide
CID 41013038
4-acetyl-N-(1-benzylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 42913092
N-(1-benzylpyrrolidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581910

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid (CID 113437746) is 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)C2)cc1Cl.
What is the InChIKey of 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid?
The InChIKey is CFRGUIAIEACAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c19-17-10-15(6-7-16(17)18(22)23)26(24,25)20-14-8-9-21(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,20H,8-9,11-12H2,(H,22,23).
What are the key properties of 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid?
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid has a molecular weight of 394.88 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 113437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).