3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

C22H29N2O3S+ — CID 8969170

IUPAC3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H28N2O3S/c25-22(13-16-28(26,27)21-11-3-1-4-12-21)23-17-19-9-5-6-10-20(19)18-24-14-7-2-8-15-24/h1,3-6,9-12H,2,7-8,13-18H2,(H,23,25)/p+1
InChIKeyUIBODDFQJVOMNJ-UHFFFAOYSA-O
MW401.55 g/mol
LogP1.74
Rot. Bonds8

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

3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 8969170) has the molecular formula C22H29N2O3S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID8969170
Molecular FormulaC22H29N2O3S+
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H28N2O3S/c25-22(13-16-28(26,27)21-11-3-1-4-12-21)23-17-19-9-5-6-10-20(19)18-24-14-7-2-8-15-24/h1,3-6,9-12H,2,7-8,13-18H2,(H,23,25)/p+1
InChIKeyUIBODDFQJVOMNJ-UHFFFAOYSA-O
XLogP1.74
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969374
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
[2-[[3-(benzenesulfonyl)propanoylamino]methyl]phenyl]methyl-diethylazanium
CID 9073381
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide
CID 8969342
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142848
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
3-(benzenesulfonyl)-N-cyclohexylpropanamide
CID 6458857
2-(3-bromophenoxy)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968862

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (CID 8969170) is 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is UIBODDFQJVOMNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O3S/c25-22(13-16-28(26,27)21-11-3-1-4-12-21)23-17-19-9-5-6-10-20(19)18-24-14-7-2-8-15-24/h1,3-6,9-12H,2,7-8,13-18H2,(H,23,25)/p+1.
What are the key properties of 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 401.55 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 8969170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).