2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine

C13H16ClN3O2S — CID 70546912

IUPAC2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine
SMILESNC12CCCc3cccc(c31)NC(S(=O)(=O)CCCl)=N2
InChIInChI=1S/C13H16ClN3O2S/c14-7-8-20(18,19)12-16-10-5-1-3-9-4-2-6-13(15,17-12)11(9)10/h1,3,5H,2,4,6-8,15H2,(H,16,17)
InChIKeyRCHYQHQHKVXXRJ-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.57
Rot. Bonds2

About 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine

2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine (PubChem CID 70546912) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine
PubChem CID70546912
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine
SMILESNC12CCCc3cccc(c31)NC(S(=O)(=O)CCCl)=N2
InChIInChI=1S/C13H16ClN3O2S/c14-7-8-20(18,19)12-16-10-5-1-3-9-4-2-6-13(15,17-12)11(9)10/h1,3,5H,2,4,6-8,15H2,(H,16,17)
InChIKeyRCHYQHQHKVXXRJ-UHFFFAOYSA-N
XLogP1.57
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine?
The IUPAC name of 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine (CID 70546912) is 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine?
The canonical SMILES for 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine is NC12CCCc3cccc(c31)NC(S(=O)(=O)CCCl)=N2.
What is the InChIKey of 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine?
The InChIKey is RCHYQHQHKVXXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-7-8-20(18,19)12-16-10-5-1-3-9-4-2-6-13(15,17-12)11(9)10/h1,3,5H,2,4,6-8,15H2,(H,16,17).
What are the key properties of 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine?
2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine has a molecular weight of 313.81 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)-1,4,5,6-tetrahydroperimidin-3a-amine is sourced from PubChem (CID 70546912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).