2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide

C8H13ClN2O3S — CID 130856195

IUPAC2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)NC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C8H13ClN2O3S/c1-6(9)8(12)10-7-3-4-11(5-7)15(2,13)14/h7H,1,3-5H2,2H3,(H,10,12)
InChIKeyAMHMCBILLWTIRS-UHFFFAOYSA-N
MW252.72 g/mol
LogP-0.11
Rot. Bonds3

About 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide

2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide (PubChem CID 130856195) has the molecular formula C8H13ClN2O3S and a molecular weight of 252.72 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
PubChem CID130856195
Molecular FormulaC8H13ClN2O3S
Molecular Weight252.72 g/mol
Exact Mass252.03
IUPAC Name2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)NC1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C8H13ClN2O3S/c1-6(9)8(12)10-7-3-4-11(5-7)15(2,13)14/h7H,1,3-5H2,2H3,(H,10,12)
InChIKeyAMHMCBILLWTIRS-UHFFFAOYSA-N
XLogP-0.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The IUPAC name of 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide (CID 130856195) is 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The canonical SMILES for 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide is C=C(Cl)C(=O)NC1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
The InChIKey is AMHMCBILLWTIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O3S/c1-6(9)8(12)10-7-3-4-11(5-7)15(2,13)14/h7H,1,3-5H2,2H3,(H,10,12).
What are the key properties of 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide?
2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide has a molecular weight of 252.72 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonylpyrrolidin-3-yl)prop-2-enamide is sourced from PubChem (CID 130856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).