3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide

C16H12Cl3NO3S — CID 68949500

IUPAC3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3S/c17-12-4-1-10(2-5-12)7-15(16(20)21)24(22,23)9-11-3-6-13(18)8-14(11)19/h1-8H,9H2,(H2,20,21)
InChIKeyYHSNCLVHVHXIPL-UHFFFAOYSA-N
MW404.70 g/mol
LogP4.09
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide

3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide (PubChem CID 68949500) has the molecular formula C16H12Cl3NO3S and a molecular weight of 404.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
PubChem CID68949500
Molecular FormulaC16H12Cl3NO3S
Molecular Weight404.70 g/mol
Exact Mass402.96
IUPAC Name3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide
SMILESNC(=O)C(=Cc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3S/c17-12-4-1-10(2-5-12)7-15(16(20)21)24(22,23)9-11-3-6-13(18)8-14(11)19/h1-8H,9H2,(H2,20,21)
InChIKeyYHSNCLVHVHXIPL-UHFFFAOYSA-N
XLogP4.09
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.09
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

3-(4-bromophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68943895
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4-dimethylphenyl)prop-2-enenitrile
CID 68940920
2,4-dichloro-1-(3-methylpent-2-en-2-ylsulfonylmethyl)benzene
CID 123509149
2-[(2,4-dichlorophenyl)methylsulfonyl]ethanol
CID 82181727
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 68944828
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949603
(Z)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 68948574
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 68949604
diaminomethylidene-[(2,4-dichlorophenyl)methyl]azanium
CID 6999882
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide (CID 68949500) is 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide is NC(=O)C(=Cc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide?
The InChIKey is YHSNCLVHVHXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3S/c17-12-4-1-10(2-5-12)7-15(16(20)21)24(22,23)9-11-3-6-13(18)8-14(11)19/h1-8H,9H2,(H2,20,21).
What are the key properties of 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide?
3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide has a molecular weight of 404.70 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enamide is sourced from PubChem (CID 68949500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).