2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide

C9H13ClN2O2S — CID 107858694

IUPAC2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CCCl)c1cccnc1
InChIInChI=1S/C9H13ClN2O2S/c1-8(9-3-2-5-11-7-9)12-15(13,14)6-4-10/h2-3,5,7-8,12H,4,6H2,1H3/t8-/m0/s1
InChIKeyASFGVCMWDIRFJP-QMMMGPOBSA-N
MW248.73 g/mol
LogP1.30
Rot. Bonds5

About 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide

2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide (PubChem CID 107858694) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
PubChem CID107858694
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CCCl)c1cccnc1
InChIInChI=1S/C9H13ClN2O2S/c1-8(9-3-2-5-11-7-9)12-15(13,14)6-4-10/h2-3,5,7-8,12H,4,6H2,1H3/t8-/m0/s1
InChIKeyASFGVCMWDIRFJP-QMMMGPOBSA-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-hydroxy-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 79588957
2-chloro-N-[(1S)-1-pyridin-4-ylethyl]ethanesulfonamide
CID 107858762
2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
CID 107650505
2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 54972222
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
CID 81406791
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
N-methyl-2-(1-pyridin-3-ylethylamino)ethanesulfonamide
CID 102676086
1-(4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]methanesulfonamide
CID 32677965
3-[1-[bis(3-methylbutyl)sulfamoylamino]ethyl]pyridine
CID 55989545
2,3-dichloro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673104
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide (CID 107858694) is 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide is C[C@H](NS(=O)(=O)CCCl)c1cccnc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide?
The InChIKey is ASFGVCMWDIRFJP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-8(9-3-2-5-11-7-9)12-15(13,14)6-4-10/h2-3,5,7-8,12H,4,6H2,1H3/t8-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide?
2-chloro-N-[(1S)-1-pyridin-3-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-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide is sourced from PubChem (CID 107858694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).