N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide

C24H34N3O3S+ — CID 167339725

IUPACN-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CC[N+](C)(C)CC2)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C24H33N3O3S/c1-17-8-6-7-9-22(17)24(28)25-23-11-10-21(16-18(23)2)31(29,30)26-19(3)20-12-14-27(4,5)15-13-20/h6-11,16,19-20,26H,12-15H2,1-5H3/p+1/t19-/m1/s1
InChIKeyTUQKZYXAFHVETI-LJQANCHMSA-O
MW444.62 g/mol
LogP3.71
Rot. Bonds6

About N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide

N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide (PubChem CID 167339725) has the molecular formula C24H34N3O3S+ and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
PubChem CID167339725
Molecular FormulaC24H34N3O3S+
Molecular Weight444.62 g/mol
Exact Mass444.23
IUPAC NameN-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CC[N+](C)(C)CC2)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C24H33N3O3S/c1-17-8-6-7-9-22(17)24(28)25-23-11-10-21(16-18(23)2)31(29,30)26-19(3)20-12-14-27(4,5)15-13-20/h6-11,16,19-20,26H,12-15H2,1-5H3/p+1/t19-/m1/s1
InChIKeyTUQKZYXAFHVETI-LJQANCHMSA-O
XLogP3.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
2-methyl-N-[2-methyl-4-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]phenyl]benzamide
CID 167339875
N-[2-chloro-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 167339748
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
N-[4-[1-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]ethylsulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167340016
2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 167339972
tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 166926312
methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate
CID 166925882
4-fluoro-2-methyl-N-[2-methyl-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]benzamide;hydrochloride
CID 167339835
methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride
CID 168763736
N-[2,3-dichloro-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339679
N-[5-fluoro-2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339910

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide (CID 167339725) is N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide is Cc1cc(S(=O)(=O)N[C@H](C)C2CC[N+](C)(C)CC2)ccc1NC(=O)c1ccccc1C.
What is the InChIKey of N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide?
The InChIKey is TUQKZYXAFHVETI-LJQANCHMSA-O. The full InChI is InChI=1S/C24H33N3O3S/c1-17-8-6-7-9-22(17)24(28)25-23-11-10-21(16-18(23)2)31(29,30)26-19(3)20-12-14-27(4,5)15-13-20/h6-11,16,19-20,26H,12-15H2,1-5H3/p+1/t19-/m1/s1.
What are the key properties of N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide?
N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide has a molecular weight of 444.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 167339725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).