4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride

C13H16ClN3O2S — CID 70585913

IUPAC4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
SMILESNc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H16N3O2S.ClH/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11,14H2;1H/q+1;/p-1
InChIKeyKUXPDCRQIJFYMR-UHFFFAOYSA-M
MW313.81 g/mol
LogP-2.46
Rot. Bonds5

About 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride

4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride (PubChem CID 70585913) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride.

Molecular Properties

Compound Name4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
PubChem CID70585913
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
SMILESNc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C13H16N3O2S.ClH/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11,14H2;1H/q+1;/p-1
InChIKeyKUXPDCRQIJFYMR-UHFFFAOYSA-M
XLogP-2.46
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
CID 70579139
4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
CID 70579718
4-amino-N-[2-[2-[(4-aminophenyl)sulfonylamino]ethylsulfonyl]ethyl]benzenesulfonamide
CID 141378845
4-amino-N-(2-bromoethyl)benzenesulfonamide
CID 125484136
4-amino-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43545911
4-amino-N-(3-phenylbutyl)benzenesulfonamide
CID 62986614
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
4-amino-N-[2-(2,6-dichlorophenyl)ethyl]benzenesulfonamide
CID 9150572
4-amino-N-[2-(4-phenylphenoxy)ethyl]benzenesulfonamide
CID 9157994
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
4-amino-N-ethylbenzenesulfonamide;molecular hydrogen
CID 143629087

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The IUPAC name of 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride (CID 70585913) is 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride.
What is the SMILES notation for 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The canonical SMILES for 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride is Nc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The InChIKey is KUXPDCRQIJFYMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3O2S.ClH/c14-12-4-6-13(7-5-12)19(17,18)15-8-11-16-9-2-1-3-10-16;/h1-7,9-10,15H,8,11,14H2;1H/q+1;/p-1.
What are the key properties of 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride has a molecular weight of 313.81 g/mol, XLogP of -2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride is sourced from PubChem (CID 70585913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).