N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C23H20Cl2N2O4S — CID 23099178

IUPACN-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1OC
InChIInChI=1S/C23H20Cl2N2O4S/c1-30-19-11-6-14(12-20(19)31-2)23(29)26-15-7-9-16(10-8-15)32-13-21(28)27-18-5-3-4-17(24)22(18)25/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyNZRUWCATEVVCHA-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.99
Rot. Bonds8

About N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 23099178) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID23099178
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC NameN-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1OC
InChIInChI=1S/C23H20Cl2N2O4S/c1-30-19-11-6-14(12-20(19)31-2)23(29)26-15-7-9-16(10-8-15)32-13-21(28)27-18-5-3-4-17(24)22(18)25/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyNZRUWCATEVVCHA-UHFFFAOYSA-N
XLogP5.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 3965783
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[4-(2-chloroanilino)phenyl]-3,4-dimethoxybenzamide
CID 112986928
N-(2,6-dichlorophenyl)-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 38016758
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
N-[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23095521
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 23099178) is N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3cccc(Cl)c3Cl)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is NZRUWCATEVVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-30-19-11-6-14(12-20(19)31-2)23(29)26-15-7-9-16(10-8-15)32-13-21(28)27-18-5-3-4-17(24)22(18)25/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 491.40 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23099178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).