2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid

C9H12N2O4S — CID 81406791

IUPAC2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
SMILESC[C@H](NS(=O)(=O)CC(=O)O)c1cccnc1
InChIInChI=1S/C9H12N2O4S/c1-7(8-3-2-4-10-5-8)11-16(14,15)6-9(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyARSYTNDGXWILHD-ZETCQYMHSA-N
MW244.27 g/mol
LogP0.15
Rot. Bonds5

About 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid

2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid (PubChem CID 81406791) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
PubChem CID81406791
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
SMILESC[C@H](NS(=O)(=O)CC(=O)O)c1cccnc1
InChIInChI=1S/C9H12N2O4S/c1-7(8-3-2-4-10-5-8)11-16(14,15)6-9(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyARSYTNDGXWILHD-ZETCQYMHSA-N
XLogP0.15
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 79588957
2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
CID 107858694
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 54972222
2-[4-(1-pyridin-3-ylethylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43523013
2-[1-(4-chlorophenyl)ethylsulfamoyl]acetic acid
CID 43361907
1-(4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]methanesulfonamide
CID 32677965
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
4-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]benzamide
CID 92520306

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid (CID 81406791) is 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid is C[C@H](NS(=O)(=O)CC(=O)O)c1cccnc1.
What is the InChIKey of 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid?
The InChIKey is ARSYTNDGXWILHD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-7(8-3-2-4-10-5-8)11-16(14,15)6-9(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid?
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid is sourced from PubChem (CID 81406791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).