2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C12H15Cl2N3O4S — CID 120721321

IUPAC2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H14ClN3O4S.ClH/c13-10-2-1-3-11(16(17)18)12(10)21(19,20)15-8-9-4-6-14-7-5-9;/h1-4,14-15H,5-8H2;1H
InChIKeyWUMXSBKJQLCBAD-UHFFFAOYSA-N
MW368.24 g/mol
LogP1.87
Rot. Bonds5

About 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721321) has the molecular formula C12H15Cl2N3O4S and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721321
Molecular FormulaC12H15Cl2N3O4S
Molecular Weight368.24 g/mol
Exact Mass367.02
IUPAC Name2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H14ClN3O4S.ClH/c13-10-2-1-3-11(16(17)18)12(10)21(19,20)15-8-9-4-6-14-7-5-9;/h1-4,14-15H,5-8H2;1H
InChIKeyWUMXSBKJQLCBAD-UHFFFAOYSA-N
XLogP1.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-fluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721787
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694275
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
2-chloro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960582
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
2-methyl-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
CID 114694729
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
2-chloro-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721603
2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
CID 47955033

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721321) is 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is WUMXSBKJQLCBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S.ClH/c13-10-2-1-3-11(16(17)18)12(10)21(19,20)15-8-9-4-6-14-7-5-9;/h1-4,14-15H,5-8H2;1H.
What are the key properties of 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 368.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).