3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide

C14H18ClNO3S — CID 54519102

IUPAC3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide
SMILESO=C(CCS(=O)(=O)CCCl)NCC=Cc1ccccc1
InChIInChI=1S/C14H18ClNO3S/c15-9-12-20(18,19)11-8-14(17)16-10-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2,(H,16,17)
InChIKeyYOMSNTKPXAPWFC-UHFFFAOYSA-N
MW315.82 g/mol
LogP1.86
Rot. Bonds8

About 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide

3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide (PubChem CID 54519102) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide
PubChem CID54519102
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide
SMILESO=C(CCS(=O)(=O)CCCl)NCC=Cc1ccccc1
InChIInChI=1S/C14H18ClNO3S/c15-9-12-20(18,19)11-8-14(17)16-10-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2,(H,16,17)
InChIKeyYOMSNTKPXAPWFC-UHFFFAOYSA-N
XLogP1.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 75407300
N-(3-phenylprop-2-enyl)hexanamide
CID 54485378
methyl 8-oxo-8-(3-phenylprop-2-enylamino)octanoate
CID 66958561
3-phenylprop-2-enylcarbamothioic S-acid
CID 173357040
1-phenyl-3-(3-phenylprop-2-enyl)urea
CID 67941809
4-(oxan-4-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide
CID 100686451
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 99839399
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
(E)-N-[4-(chloromethyl)phenyl]-7-phenylhept-6-enamide
CID 174957132
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
(Z)-N-(2-methylpropyl)-7-phenylhept-6-enamide
CID 70372311

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide?
The IUPAC name of 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide (CID 54519102) is 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide is O=C(CCS(=O)(=O)CCCl)NCC=Cc1ccccc1.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide?
The InChIKey is YOMSNTKPXAPWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c15-9-12-20(18,19)11-8-14(17)16-10-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2,(H,16,17).
What are the key properties of 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide?
3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide has a molecular weight of 315.82 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-N-(3-phenylprop-2-enyl)propanamide is sourced from PubChem (CID 54519102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).