N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide

C28H23ClNO2PS — CID 3438754

IUPACN-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
SMILESCc1ccc(SC(Cl)=C(NC(=O)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23ClNO2PS/c1-21-17-19-25(20-18-21)34-26(29)28(30-27(31)22-11-5-2-6-12-22)33(32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3,(H,30,31)
InChIKeyWQZDWHMDHWNHRA-UHFFFAOYSA-N
MW503.99 g/mol
LogP6.90
Rot. Bonds7

About N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide

N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide (PubChem CID 3438754) has the molecular formula C28H23ClNO2PS and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
PubChem CID3438754
Molecular FormulaC28H23ClNO2PS
Molecular Weight503.99 g/mol
Exact Mass503.09
IUPAC NameN-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide
SMILESCc1ccc(SC(Cl)=C(NC(=O)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23ClNO2PS/c1-21-17-19-25(20-18-21)34-26(29)28(30-27(31)22-11-5-2-6-12-22)33(32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3,(H,30,31)
InChIKeyWQZDWHMDHWNHRA-UHFFFAOYSA-N
XLogP6.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-methylbenzamide
CID 3090259
N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 35453094
[(Z)-2-chloro-1-[(4-chlorobenzoyl)amino]-2-(4-methylphenyl)sulfanylethenyl]-triphenylphosphanium chloride
CID 44657111
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-fluorobenzamide
CID 4603771
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
(4-methylbenzoyl)carbamic acid
CID 89120559
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
N-[(E)-2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide
CID 2134372
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide?
The IUPAC name of N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide (CID 3438754) is N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide.
What is the SMILES notation for N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide?
The canonical SMILES for N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide is Cc1ccc(SC(Cl)=C(NC(=O)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide?
The InChIKey is WQZDWHMDHWNHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClNO2PS/c1-21-17-19-25(20-18-21)34-26(29)28(30-27(31)22-11-5-2-6-12-22)33(32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3,(H,30,31).
What are the key properties of N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide?
N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide has a molecular weight of 503.99 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-diphenylphosphoryl-2-(4-methylphenyl)sulfanylethenyl]benzamide is sourced from PubChem (CID 3438754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).