2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide

C18H24N3O2S+ — CID 7085182

IUPAC2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide
SMILESNc1ccccc1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O2S/c19-17-8-4-5-9-18(17)24(22,23)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2/p+1
InChIKeyOMVJRZPXCSUGIA-UHFFFAOYSA-O
MW346.48 g/mol
LogP0.79
Rot. Bonds5

About 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide

2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide (PubChem CID 7085182) has the molecular formula C18H24N3O2S+ and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide
PubChem CID7085182
Molecular FormulaC18H24N3O2S+
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide
SMILESNc1ccccc1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H23N3O2S/c19-17-8-4-5-9-18(17)24(22,23)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2/p+1
InChIKeyOMVJRZPXCSUGIA-UHFFFAOYSA-O
XLogP0.79
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide?
The IUPAC name of 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide (CID 7085182) is 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide is Nc1ccccc1S(=O)(=O)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide?
The InChIKey is OMVJRZPXCSUGIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O2S/c19-17-8-4-5-9-18(17)24(22,23)20-16-10-12-21(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,20H,10-14,19H2/p+1.
What are the key properties of 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide?
2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide has a molecular weight of 346.48 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-benzylpiperidin-1-ium-4-yl)benzenesulfonamide is sourced from PubChem (CID 7085182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).