2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide

C12H21N3O2S — CID 54972222

IUPAC2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NC(C)c1cccnc1
InChIInChI=1S/C12H21N3O2S/c1-10(2)14-7-8-18(16,17)15-11(3)12-5-4-6-13-9-12/h4-6,9-11,14-15H,7-8H2,1-3H3
InChIKeyIBOCPUWRJKZQQA-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.06
Rot. Bonds7

About 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide

2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide (PubChem CID 54972222) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
PubChem CID54972222
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)NC(C)c1cccnc1
InChIInChI=1S/C12H21N3O2S/c1-10(2)14-7-8-18(16,17)15-11(3)12-5-4-6-13-9-12/h4-6,9-11,14-15H,7-8H2,1-3H3
InChIKeyIBOCPUWRJKZQQA-UHFFFAOYSA-N
XLogP1.06
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(1-pyridin-3-ylethylamino)ethanesulfonamide
CID 102676086
2-chloro-N-[(1S)-1-pyridin-3-ylethyl]ethanesulfonamide
CID 107858694
2-hydroxy-N-(1-pyridin-3-ylethyl)ethanesulfonamide
CID 79588957
3-[1-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]ethyl]pyridine
CID 106021144
2-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 54973657
2-[[(1S)-1-pyridin-3-ylethyl]sulfamoyl]acetic acid
CID 81406791
2-(1-phenylethylamino)-N-propan-2-ylethanesulfonamide;hydrochloride
CID 45110477
1-(4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]methanesulfonamide
CID 32677965
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
3-[1-[bis(3-methylbutyl)sulfamoylamino]ethyl]pyridine
CID 55989545
3-methoxy-N-[(1S)-1-pyridin-3-ylethyl]propan-1-amine
CID 28673557
1-ethylsulfonyl-N-[(1S)-1-pyridin-3-ylethyl]propan-2-amine
CID 113350765

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide?
The IUPAC name of 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide (CID 54972222) is 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide?
The canonical SMILES for 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide is CC(C)NCCS(=O)(=O)NC(C)c1cccnc1.
What is the InChIKey of 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide?
The InChIKey is IBOCPUWRJKZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-10(2)14-7-8-18(16,17)15-11(3)12-5-4-6-13-9-12/h4-6,9-11,14-15H,7-8H2,1-3H3.
What are the key properties of 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide?
2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-N-(1-pyridin-3-ylethyl)ethanesulfonamide is sourced from PubChem (CID 54972222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).