4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide

C13H15ClN3O2S+ — CID 70579139

IUPAC4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl
InChIInChI=1S/C13H15ClN3O2S/c14-12-10-11(4-5-13(12)15)20(18,19)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,16H,6,9,15H2/q+1
InChIKeyMWAAKGCJJFOAJN-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.19
Rot. Bonds5

About 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide

4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide (PubChem CID 70579139) has the molecular formula C13H15ClN3O2S+ and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
PubChem CID70579139
Molecular FormulaC13H15ClN3O2S+
Molecular Weight312.80 g/mol
Exact Mass312.06
IUPAC Name4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl
InChIInChI=1S/C13H15ClN3O2S/c14-12-10-11(4-5-13(12)15)20(18,19)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,16H,6,9,15H2/q+1
InChIKeyMWAAKGCJJFOAJN-UHFFFAOYSA-N
XLogP1.19
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.19
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-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
CID 70579718
4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
CID 70585913
4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
CID 70578779
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
CID 115329264
4-amino-3-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 107855942
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
N-(2-aminoethyl)-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 119960311
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
4-amino-3-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 115329878
4-amino-3-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]benzenesulfonamide
CID 83113474
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide (CID 70579139) is 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl.
What is the InChIKey of 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The InChIKey is MWAAKGCJJFOAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN3O2S/c14-12-10-11(4-5-13(12)15)20(18,19)16-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,16H,6,9,15H2/q+1.
What are the key properties of 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide has a molecular weight of 312.80 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 70579139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).