N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide

C18H29N2O3S+ — CID 9473052

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O3S/c1-15-6-3-4-12-20(15)13-5-11-19-18(21)17-9-7-16(8-10-17)14-24(2,22)23/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1
InChIKeyAJDYJEHZQSAPJT-HNNXBMFYSA-O
MW353.51 g/mol
LogP0.81
Rot. Bonds7

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 9473052) has the molecular formula C18H29N2O3S+ and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID9473052
Molecular FormulaC18H29N2O3S+
Molecular Weight353.51 g/mol
Exact Mass353.19
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C18H28N2O3S/c1-15-6-3-4-12-20(15)13-5-11-19-18(21)17-9-7-16(8-10-17)14-24(2,22)23/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1
InChIKeyAJDYJEHZQSAPJT-HNNXBMFYSA-O
XLogP0.81
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9473518
4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
CID 9472854
N-(3-acetamidopropyl)-4-(methylsulfonylmethyl)benzamide
CID 38449785
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
CID 9472866
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472912
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9472910
4-(methylsulfonylmethyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 26352356
3,5-dimethyl-1-[(3-methylphenyl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]pyrrole-2-carboxamide
CID 7202274
2-[(2-cyanophenyl)sulfonylamino]-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 9473155
N-(3-cyclopentylpropyl)-3-(methylsulfonylmethyl)benzamide
CID 38335818

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide (CID 9473052) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide is C[C@H]1CCCC[NH+]1CCCNC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is AJDYJEHZQSAPJT-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H28N2O3S/c1-15-6-3-4-12-20(15)13-5-11-19-18(21)17-9-7-16(8-10-17)14-24(2,22)23/h7-10,15H,3-6,11-14H2,1-2H3,(H,19,21)/p+1/t15-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 353.51 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 9473052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).