N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide

C13H16ClF2NO2S — CID 106135987

IUPACN-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Cl)C1)c1cc(F)ccc1F
InChIInChI=1S/C13H16ClF2NO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h4-5,7,9-10,17H,1-3,6,8H2
InChIKeyGIWAIDWEKGLUOB-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.04
Rot. Bonds4

About N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide

N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide (PubChem CID 106135987) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
PubChem CID106135987
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(Cl)C1)c1cc(F)ccc1F
InChIInChI=1S/C13H16ClF2NO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h4-5,7,9-10,17H,1-3,6,8H2
InChIKeyGIWAIDWEKGLUOB-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzenesulfonamide
CID 106136048
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 106135863
2,5-difluoro-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43344425
N-[(3-chlorocyclopentyl)methyl]-3-fluorobenzenesulfonamide
CID 106135235
N-[(1-benzylpiperidin-4-yl)methyl]-2,5-difluorobenzenesulfonamide
CID 16887771
N-[(3-aminocyclopentyl)methyl]-2,4-difluorobenzenesulfonamide
CID 106125576
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106132319
N-[(4-chlorocyclohexyl)methyl]-4-fluoro-2-methylbenzenesulfonamide
CID 106136234
2-bromo-N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106131826
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
N-(2-cyclopropyl-2-hydroxypropyl)-2,5-difluorobenzenesulfonamide
CID 90499360
N-(cyclopentylmethyl)-2-[(2,5-difluorophenyl)sulfonylamino]-2-methylpropanamide
CID 154863575

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide (CID 106135987) is N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(NCC1CCCC(Cl)C1)c1cc(F)ccc1F.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is GIWAIDWEKGLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h4-5,7,9-10,17H,1-3,6,8H2.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide?
N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 323.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 106135987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).