2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

C7H13Cl2NO2S — CID 79167160

IUPAC2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCS(=O)(=O)CCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NO2S/c1-13(11,12)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeySUGOKFRBLOOBGW-UHFFFAOYSA-N
MW246.16 g/mol
LogP1.33
Rot. Bonds6

About 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine

2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (PubChem CID 79167160) has the molecular formula C7H13Cl2NO2S and a molecular weight of 246.16 g/mol. Its IUPAC name is 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
PubChem CID79167160
Molecular FormulaC7H13Cl2NO2S
Molecular Weight246.16 g/mol
Exact Mass245.00
IUPAC Name2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine
SMILESCS(=O)(=O)CCCNCC(Cl)=CCl
InChIInChI=1S/C7H13Cl2NO2S/c1-13(11,12)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3
InChIKeySUGOKFRBLOOBGW-UHFFFAOYSA-N
XLogP1.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The IUPAC name of 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine (CID 79167160) is 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine.
What is the SMILES notation for 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The canonical SMILES for 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is CS(=O)(=O)CCCNCC(Cl)=CCl.
What is the InChIKey of 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
The InChIKey is SUGOKFRBLOOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO2S/c1-13(11,12)4-2-3-10-6-7(9)5-8/h5,10H,2-4,6H2,1H3.
What are the key properties of 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine?
2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine has a molecular weight of 246.16 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(3-methylsulfonylpropyl)prop-2-en-1-amine is sourced from PubChem (CID 79167160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).