4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide

C13H14Cl2N3O2S+ — CID 70579718

IUPAC4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl
InChIInChI=1S/C13H14Cl2N3O2S/c14-11-8-10(9-12(15)13(11)16)21(19,20)17-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,17H,4,7,16H2/q+1
InChIKeyWLVPFIDSZVAHRL-UHFFFAOYSA-N
MW347.25 g/mol
LogP1.84
Rot. Bonds5

About 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide

4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide (PubChem CID 70579718) has the molecular formula C13H14Cl2N3O2S+ and a molecular weight of 347.25 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
PubChem CID70579718
Molecular FormulaC13H14Cl2N3O2S+
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC Name4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl
InChIInChI=1S/C13H14Cl2N3O2S/c14-11-8-10(9-12(15)13(11)16)21(19,20)17-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,17H,4,7,16H2/q+1
InChIKeyWLVPFIDSZVAHRL-UHFFFAOYSA-N
XLogP1.84
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 51.84
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-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
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
4-amino-3,5-dichloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 167814406
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
4-amino-N-[2-(2,6-dichlorophenyl)ethyl]benzenesulfonamide
CID 9150572
N-(2-aminoethyl)-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 119960311
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
3,4-dichloro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 110359442
3-chloro-5-(3,4-diamino-5-chlorophenyl)sulfonylbenzene-1,2-diamine
CID 67543687

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide (CID 70579718) is 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide is Nc1c(Cl)cc(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl.
What is the InChIKey of 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
The InChIKey is WLVPFIDSZVAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N3O2S/c14-11-8-10(9-12(15)13(11)16)21(19,20)17-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,17H,4,7,16H2/q+1.
What are the key properties of 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide?
4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide has a molecular weight of 347.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 70579718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).