2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide

C12H14ClNO3S — CID 88653482

IUPAC2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
SMILESCCS(=O)(=O)CNC(=O)C(Cl)=Cc1ccccc1
InChIInChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-14-12(15)11(13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyQPWHPQIQYHNMQG-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.77
Rot. Bonds5

About 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide

2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide (PubChem CID 88653482) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
PubChem CID88653482
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide
SMILESCCS(=O)(=O)CNC(=O)C(Cl)=Cc1ccccc1
InChIInChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-14-12(15)11(13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeyQPWHPQIQYHNMQG-UHFFFAOYSA-N
XLogP1.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.77
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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Related Compounds

(Z)-2-chloro-N-[5-[[(E)-2-chloro-3-phenylprop-2-enoyl]amino]naphthalen-1-yl]-3-phenylprop-2-enamide
CID 19648563
(Z)-N-(4-anilinophenyl)-2-chloro-3-phenylprop-2-enamide
CID 909593
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
CID 686992
(E,5R)-2-chloro-5-hydroxy-1-phenylhept-1-en-3-one
CID 177395077
3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
CID 174538982
methyl 4-[[(Z)-2-chloro-3-phenylprop-2-enoyl]amino]benzoate
CID 884962
(E,5R)-2-chloro-5-hydroxy-1-phenylhex-1-en-3-one
CID 177494655
(2Z)-2-benzylidene-N-ethyl-3,3-dimethylbutanamide
CID 70841269
2-chloro-N-(2-cyanophenyl)-3-phenylprop-2-enamide
CID 5207908
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
1,5-diphenylpenta-1,4-diene-2,4-disulfonic acid
CID 123152820

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide?
The IUPAC name of 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide (CID 88653482) is 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide.
What is the SMILES notation for 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide?
The canonical SMILES for 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide is CCS(=O)(=O)CNC(=O)C(Cl)=Cc1ccccc1.
What is the InChIKey of 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide?
The InChIKey is QPWHPQIQYHNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-14-12(15)11(13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15).
What are the key properties of 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide?
2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide has a molecular weight of 287.77 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(ethylsulfonylmethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 88653482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).