[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate

C12H16ClN3O3S — CID 135365180

IUPAC[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate
SMILESCCS(=O)(=O)O/N=C1\CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O3S/c1-2-20(17,18)19-15-12-4-3-7-16(12)9-10-5-6-11(13)14-8-10/h5-6,8H,2-4,7,9H2,1H3/b15-12+
InChIKeyZPPCLMNKYYDAAD-NTCAYCPXSA-N
MW317.80 g/mol
LogP2.01
Rot. Bonds5

About [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate

[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate (PubChem CID 135365180) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate.

Molecular Properties

Compound Name[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate
PubChem CID135365180
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate
SMILESCCS(=O)(=O)O/N=C1\CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClN3O3S/c1-2-20(17,18)19-15-12-4-3-7-16(12)9-10-5-6-11(13)14-8-10/h5-6,8H,2-4,7,9H2,1H3/b15-12+
InChIKeyZPPCLMNKYYDAAD-NTCAYCPXSA-N
XLogP2.01
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
N-[1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]methanesulfonamide
CID 12056540
2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525320
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 18414562
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
tert-butyl 4-[(6-chloro-3-pyridinyl)methyl]-2-oxo-6,7-dihydro-5H-[1,2]oxazolo[2,3-a]pyrimidine-3-carboxylate
CID 90159644
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 10176894
(3E)-3-[1-[(6-chloro-3-pyridinyl)methyl]azepan-2-ylidene]-1,1,1-trifluoropropan-2-one
CID 118858174
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-4-methylbenzenesulfonamide
CID 12056537
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
1-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8-nitro-2,3,4,7-tetrahydropyrrolo[1,2-a]pyrimidine-6,7-diol
CID 89392554
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate?
The IUPAC name of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate (CID 135365180) is [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate.
What is the SMILES notation for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate?
The canonical SMILES for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate is CCS(=O)(=O)O/N=C1\CCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate?
The InChIKey is ZPPCLMNKYYDAAD-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-2-20(17,18)19-15-12-4-3-7-16(12)9-10-5-6-11(13)14-8-10/h5-6,8H,2-4,7,9H2,1H3/b15-12+.
What are the key properties of [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate?
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate has a molecular weight of 317.80 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]amino] ethanesulfonate is sourced from PubChem (CID 135365180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).