3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide

C21H28N3O3S+ — CID 8531259

IUPAC3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC[NH+]3CCCC3)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)23(2)28(26,27)20-7-5-6-18(16-20)21(25)22-12-15-24-13-3-4-14-24/h5-11,16H,3-4,12-15H2,1-2H3,(H,22,25)/p+1
InChIKeyYNUKGDFHYPHTOQ-UHFFFAOYSA-O
MW402.54 g/mol
LogP1.23
Rot. Bonds7

About 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide

3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide (PubChem CID 8531259) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
PubChem CID8531259
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC[NH+]3CCCC3)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)23(2)28(26,27)20-7-5-6-18(16-20)21(25)22-12-15-24-13-3-4-14-24/h5-11,16H,3-4,12-15H2,1-2H3,(H,22,25)/p+1
InChIKeyYNUKGDFHYPHTOQ-UHFFFAOYSA-O
XLogP1.23
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(phenyl)sulfamoyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
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N-(3-methylbutyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2677261
3-[methyl-(4-methylphenyl)sulfamoyl]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 38448547
N-[2-(dimethylamino)-2-oxoethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 9480630
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 26861334
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204955
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
CID 7751591
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
N-[4-(ethylcarbamoyl)phenyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 55802210
3-methyl-N-(2-piperidin-1-ium-1-ylethyl)benzamide chloride
CID 18532138
N-(1-amino-2-methylpropan-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 119521508
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The IUPAC name of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide (CID 8531259) is 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide.
What is the SMILES notation for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The canonical SMILES for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC[NH+]3CCCC3)c2)cc1.
What is the InChIKey of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The InChIKey is YNUKGDFHYPHTOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)23(2)28(26,27)20-7-5-6-18(16-20)21(25)22-12-15-24-13-3-4-14-24/h5-11,16H,3-4,12-15H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide has a molecular weight of 402.54 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide is sourced from PubChem (CID 8531259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).