2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide

C9H13ClN2O2S — CID 107650505

IUPAC2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCCl)c1ccncc1
InChIInChI=1S/C9H13ClN2O2S/c1-8(9-2-5-11-6-3-9)12-15(13,14)7-4-10/h2-3,5-6,8,12H,4,7H2,1H3
InChIKeyBXFLYINFIRQMJM-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.30
Rot. Bonds5

About 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide

2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide (PubChem CID 107650505) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
PubChem CID107650505
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
SMILESCC(NS(=O)(=O)CCCl)c1ccncc1
InChIInChI=1S/C9H13ClN2O2S/c1-8(9-2-5-11-6-3-9)12-15(13,14)7-4-10/h2-3,5-6,8,12H,4,7H2,1H3
InChIKeyBXFLYINFIRQMJM-UHFFFAOYSA-N
XLogP1.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.30
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

2-chloro-N-[(1S)-1-pyridin-4-ylethyl]ethanesulfonamide
CID 107858762
2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
CID 107858694
4-(2-chloroethyl)-N-[(1S)-1-pyridin-4-ylethyl]benzenesulfonamide
CID 107858759
1-(2-chlorophenyl)-N-[(1R)-1-pyridin-4-ylethyl]methanesulfonamide
CID 95968877
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
N-methyl-2-(1-pyridin-4-ylethylamino)ethanesulfonamide
CID 102676244
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]ethanesulfonamide
CID 107651412
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide (CID 107650505) is 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The canonical SMILES for 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide is CC(NS(=O)(=O)CCCl)c1ccncc1.
What is the InChIKey of 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
The InChIKey is BXFLYINFIRQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-8(9-2-5-11-6-3-9)12-15(13,14)7-4-10/h2-3,5-6,8,12H,4,7H2,1H3.
What are the key properties of 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide?
2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide has a molecular weight of 248.73 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide is sourced from PubChem (CID 107650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).