3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

C13H15BrClN3O2S — CID 120721138

IUPAC3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(Br)cc(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C13H14BrN3O2S.ClH/c14-12-5-11(8-15)6-13(7-12)20(18,19)17-9-10-1-3-16-4-2-10;/h1,5-7,16-17H,2-4,9H2;1H
InChIKeyNESKXKAGBZOJFT-UHFFFAOYSA-N
MW392.71 g/mol
LogP1.94
Rot. Bonds4

About 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride

3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120721138) has the molecular formula C13H15BrClN3O2S and a molecular weight of 392.71 g/mol. Its IUPAC name is 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120721138
Molecular FormulaC13H15BrClN3O2S
Molecular Weight392.71 g/mol
Exact Mass390.98
IUPAC Name3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(Br)cc(S(=O)(=O)NCC2=CCNCC2)c1
InChIInChI=1S/C13H14BrN3O2S.ClH/c14-12-5-11(8-15)6-13(7-12)20(18,19)17-9-10-1-3-16-4-2-10;/h1,5-7,16-17H,2-4,9H2;1H
InChIKeyNESKXKAGBZOJFT-UHFFFAOYSA-N
XLogP1.94
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721662
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
2-chloro-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694139
4-fluoro-3,5-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721836
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721118
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
5-bromo-2,4-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721640
3-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721199
3-iodo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 120721119
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120721486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride (CID 120721138) is 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1cc(Br)cc(S(=O)(=O)NCC2=CCNCC2)c1.
What is the InChIKey of 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NESKXKAGBZOJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S.ClH/c14-12-5-11(8-15)6-13(7-12)20(18,19)17-9-10-1-3-16-4-2-10;/h1,5-7,16-17H,2-4,9H2;1H.
What are the key properties of 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride?
3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 392.71 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyano-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120721138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).