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

C13H14Cl3N3O2S — CID 70578779

IUPAC4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
SMILESNc1cc(Cl)c(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl.[Cl-]
InChIInChI=1S/C13H14Cl2N3O2S.ClH/c14-10-9-13(11(15)8-12(10)16)21(19,20)17-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-9,17H,4,7,16H2;1H/q+1;/p-1
InChIKeyLFBAKTDGXNECLS-UHFFFAOYSA-M
MW382.70 g/mol
LogP-1.15
Rot. Bonds5

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

4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride (PubChem CID 70578779) has the molecular formula C13H14Cl3N3O2S and a molecular weight of 382.70 g/mol. Its IUPAC name is 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride.

Molecular Properties

Compound Name4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
PubChem CID70578779
Molecular FormulaC13H14Cl3N3O2S
Molecular Weight382.70 g/mol
Exact Mass380.99
IUPAC Name4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
SMILESNc1cc(Cl)c(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl.[Cl-]
InChIInChI=1S/C13H14Cl2N3O2S.ClH/c14-10-9-13(11(15)8-12(10)16)21(19,20)17-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-9,17H,4,7,16H2;1H/q+1;/p-1
InChIKeyLFBAKTDGXNECLS-UHFFFAOYSA-M
XLogP-1.15
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.70
LogP ≤ 5-1.15
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-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
4-amino-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride
CID 70585913
4-amino-2,5-dichloro-N-propan-2-ylbenzenesulfonamide
CID 57320385
2,4,5-trichloro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680947
4-amino-2,5-dichlorobenzenesulfonyl fluoride
CID 15333361
4-amino-5-bromo-2-chloro-N-ethylbenzenesulfonamide
CID 70635241
4-amino-3-N-benzyl-6-chlorobenzene-1,3-disulfonamide
CID 2817713
4-amino-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzenesulfonamide;hydrochloride
CID 3046709
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113479655

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The IUPAC name of 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride (CID 70578779) is 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride.
What is the SMILES notation for 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The canonical SMILES for 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride is Nc1cc(Cl)c(S(=O)(=O)NCC[n+]2ccccc2)cc1Cl.[Cl-].
What is the InChIKey of 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
The InChIKey is LFBAKTDGXNECLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14Cl2N3O2S.ClH/c14-10-9-13(11(15)8-12(10)16)21(19,20)17-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-9,17H,4,7,16H2;1H/q+1;/p-1.
What are the key properties of 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride?
4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride has a molecular weight of 382.70 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dichloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide chloride is sourced from PubChem (CID 70578779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).