5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide

C13H16BrClN2O2S — CID 60779869

IUPAC5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H16BrClN2O2S/c14-11-8-12(13(15)16-9-11)20(18,19)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2
InChIKeyHAVRCAPZOGFNNQ-UHFFFAOYSA-N
MW379.71 g/mol
LogP3.67
Rot. Bonds5

About 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide

5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide (PubChem CID 60779869) has the molecular formula C13H16BrClN2O2S and a molecular weight of 379.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide
PubChem CID60779869
Molecular FormulaC13H16BrClN2O2S
Molecular Weight379.71 g/mol
Exact Mass377.98
IUPAC Name5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCC1=CCCCC1)c1cc(Br)cnc1Cl
InChIInChI=1S/C13H16BrClN2O2S/c14-11-8-12(13(15)16-9-11)20(18,19)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2
InChIKeyHAVRCAPZOGFNNQ-UHFFFAOYSA-N
XLogP3.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-fluorobenzenesulfonamide
CID 116528282
5-bromo-2-chloro-N-(3-methylsulfonylpropyl)pyridine-3-sulfonamide
CID 61301034
5-bromo-2-chloro-N-[2-[cyclopentyl(methyl)amino]ethyl]pyridine-3-sulfonamide
CID 63318055
4-amino-2,6-dibromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 61113473
3-bromo-4-chloro-N-[2-(cyclopenten-1-yl)ethyl]benzenesulfonamide
CID 106174188
5-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethylbenzenesulfonamide
CID 61111770
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-sulfonamide
CID 115604204
4-amino-3-bromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 62058693
5-bromo-2-chloro-N-[3-(cyclopropylmethoxy)propyl]pyridine-3-sulfonamide
CID 60779783
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 79884493
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-5-fluorobenzenesulfonamide
CID 61111220
5-bromo-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-sulfonamide
CID 115582918

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide (CID 60779869) is 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCC1=CCCCC1)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide?
The InChIKey is HAVRCAPZOGFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2S/c14-11-8-12(13(15)16-9-11)20(18,19)17-7-6-10-4-2-1-3-5-10/h4,8-9,17H,1-3,5-7H2.
What are the key properties of 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide?
5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide has a molecular weight of 379.71 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 60779869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).