N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide

C12H16BrFN2O2S — CID 106136168

IUPACN-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1cncc(F)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-10-3-1-9(2-4-10)6-16-19(17,18)12-5-11(14)7-15-8-12/h5,7-10,16H,1-4,6H2
InChIKeyHZCKAXYOHHZXGG-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.45
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide

N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide (PubChem CID 106136168) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide
PubChem CID106136168
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC NameN-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(Br)CC1)c1cncc(F)c1
InChIInChI=1S/C12H16BrFN2O2S/c13-10-3-1-9(2-4-10)6-16-19(17,18)12-5-11(14)7-15-8-12/h5,7-10,16H,1-4,6H2
InChIKeyHZCKAXYOHHZXGG-UHFFFAOYSA-N
XLogP2.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-(pyrrolidin-3-ylmethyl)pyridine-3-sulfonamide
CID 80563217
5-fluoro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-sulfonamide
CID 103835856
N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide
CID 106136131
N-[2-(cyclopropylamino)ethyl]-5-fluoropyridine-3-sulfonamide
CID 62664626
N-[(4-bromocyclohexyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 106136147
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
N-[(E)-4-chlorobut-2-enyl]-5-fluoropyridine-3-sulfonamide
CID 81429639
N-(2-aminocyclopentyl)-5-fluoropyridine-3-sulfonamide
CID 63252311
5-fluoro-N-[(1-hydroxycyclobutyl)methyl]pyridine-3-sulfonamide
CID 115754017
N-[(4-chlorocyclohexyl)methyl]-3-fluorobenzenesulfonamide
CID 114148380
4-bromo-N-[(4-bromocyclohexyl)methyl]-2,6-dichlorobenzenesulfonamide
CID 106136164
1-[[(5-fluoro-3-pyridinyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312114

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide (CID 106136168) is N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide is O=S(=O)(NCC1CCC(Br)CC1)c1cncc(F)c1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide?
The InChIKey is HZCKAXYOHHZXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c13-10-3-1-9(2-4-10)6-16-19(17,18)12-5-11(14)7-15-8-12/h5,7-10,16H,1-4,6H2.
What are the key properties of N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide?
N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide has a molecular weight of 351.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-5-fluoropyridine-3-sulfonamide is sourced from PubChem (CID 106136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).