N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide

C23H20Cl2NO3PS — CID 35453094

IUPACN-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
SMILESCCO[P@@](=O)(/C(NC(=O)c1ccccc1)=C(/Cl)Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H20Cl2NO3PS/c1-2-29-30(28,19-11-7-4-8-12-19)23(26-22(27)17-9-5-3-6-10-17)21(25)31-20-15-13-18(24)14-16-20/h3-16H,2H2,1H3,(H,26,27)/b23-21-/t30-/m1/s1
InChIKeyNOZZBXWXLAHCBJ-HOQCJHPKSA-N
MW492.36 g/mol
LogP6.87
Rot. Bonds8

About N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide

N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide (PubChem CID 35453094) has the molecular formula C23H20Cl2NO3PS and a molecular weight of 492.36 g/mol. Its IUPAC name is N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
PubChem CID35453094
Molecular FormulaC23H20Cl2NO3PS
Molecular Weight492.36 g/mol
Exact Mass491.03
IUPAC NameN-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
SMILESCCO[P@@](=O)(/C(NC(=O)c1ccccc1)=C(/Cl)Sc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H20Cl2NO3PS/c1-2-29-30(28,19-11-7-4-8-12-19)23(26-22(27)17-9-5-3-6-10-17)21(25)31-20-15-13-18(24)14-16-20/h3-16H,2H2,1H3,(H,26,27)/b23-21-/t30-/m1/s1
InChIKeyNOZZBXWXLAHCBJ-HOQCJHPKSA-N
XLogP6.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
CID 3438754
2-chloro-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 2305792
(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 11863428
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 2053046
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646
(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
CID 11864836
(Z)-2-[ethoxy(phenyl)phosphoryl]-1,3-diphenylprop-2-en-1-one
CID 5475891
[(Z)-1-acetamido-2-chloro-2-(4-chlorophenyl)sulfanylethenyl]-triphenylphosphanium;hydrochloride
CID 126957815
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-methylbenzamide
CID 3090259
[ethoxy(phenyl)phosphoryl]-(2,4,5-trimethylphenyl)methanone
CID 171613029

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide?
The IUPAC name of N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide (CID 35453094) is N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide.
What is the SMILES notation for N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide?
The canonical SMILES for N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide is CCO[P@@](=O)(/C(NC(=O)c1ccccc1)=C(/Cl)Sc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide?
The InChIKey is NOZZBXWXLAHCBJ-HOQCJHPKSA-N. The full InChI is InChI=1S/C23H20Cl2NO3PS/c1-2-29-30(28,19-11-7-4-8-12-19)23(26-22(27)17-9-5-3-6-10-17)21(25)31-20-15-13-18(24)14-16-20/h3-16H,2H2,1H3,(H,26,27)/b23-21-/t30-/m1/s1.
What are the key properties of N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide?
N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide has a molecular weight of 492.36 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide is sourced from PubChem (CID 35453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).