3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide

C9H16ClNO3S — CID 136539730

IUPAC3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide
SMILESCCNC(=O)CCS(=O)(=O)CC(C)=CCl
InChIInChI=1S/C9H16ClNO3S/c1-3-11-9(12)4-5-15(13,14)7-8(2)6-10/h6H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyJDTYUSVRALMFMU-UHFFFAOYSA-N
MW253.75 g/mol
LogP1.07
Rot. Bonds6

About 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide

3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide (PubChem CID 136539730) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide
PubChem CID136539730
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide
SMILESCCNC(=O)CCS(=O)(=O)CC(C)=CCl
InChIInChI=1S/C9H16ClNO3S/c1-3-11-9(12)4-5-15(13,14)7-8(2)6-10/h6H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyJDTYUSVRALMFMU-UHFFFAOYSA-N
XLogP1.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide?
The IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide (CID 136539730) is 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide.
What is the SMILES notation for 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide?
The canonical SMILES for 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide is CCNC(=O)CCS(=O)(=O)CC(C)=CCl.
What is the InChIKey of 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide?
The InChIKey is JDTYUSVRALMFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-3-11-9(12)4-5-15(13,14)7-8(2)6-10/h6H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide?
3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide has a molecular weight of 253.75 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylprop-2-enyl)sulfonyl-N-ethylpropanamide is sourced from PubChem (CID 136539730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).