3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

C23H32N3O3S+ — CID 8969374

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)25-14-13-23(27)24-17-20-7-3-4-8-21(20)18-26-15-5-2-6-16-26/h3-4,7-12,25H,2,5-6,13-18H2,1H3,(H,24,27)/p+1
InChIKeyZGOXWWZJSNJTAT-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.55
Rot. Bonds9

About 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 8969374) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID8969374
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)25-14-13-23(27)24-17-20-7-3-4-8-21(20)18-26-15-5-2-6-16-26/h3-4,7-12,25H,2,5-6,13-18H2,1H3,(H,24,27)/p+1
InChIKeyZGOXWWZJSNJTAT-UHFFFAOYSA-O
XLogP1.55
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969170
2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
3-[(4-tert-butylphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 24536886
3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8545586
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8823973
3-[(4-fluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 17192146
3-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9246179
3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 27514876
N-[(1-methylindazol-3-yl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 53163959
N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24554510
3-[(4-methylphenyl)sulfonylamino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9021108

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (CID 8969374) is 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is ZGOXWWZJSNJTAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)25-14-13-23(27)24-17-20-7-3-4-8-21(20)18-26-15-5-2-6-16-26/h3-4,7-12,25H,2,5-6,13-18H2,1H3,(H,24,27)/p+1.
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 430.59 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 8969374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).