N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C24H22Cl2N2O4S — CID 23100585

IUPACN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N2O4S/c1-14(23(29)28-16-9-12-18(25)19(26)13-16)33-17-10-7-15(8-11-17)27-24(30)22-20(31-2)5-4-6-21(22)32-3/h4-14H,1-3H3,(H,27,30)(H,28,29)
InChIKeyNULPMOZEXCJZNZ-UHFFFAOYSA-N
MW505.42 g/mol
LogP6.38
Rot. Bonds8

About N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 23100585) has the molecular formula C24H22Cl2N2O4S and a molecular weight of 505.42 g/mol. Its IUPAC name is N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID23100585
Molecular FormulaC24H22Cl2N2O4S
Molecular Weight505.42 g/mol
Exact Mass504.07
IUPAC NameN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N2O4S/c1-14(23(29)28-16-9-12-18(25)19(26)13-16)33-17-10-7-15(8-11-17)27-24(30)22-20(31-2)5-4-6-21(22)32-3/h4-14H,1-3H3,(H,27,30)(H,28,29)
InChIKeyNULPMOZEXCJZNZ-UHFFFAOYSA-N
XLogP6.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23099694
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095316
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 22783140
N-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908002
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23100860
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23095269
2,6-dimethoxy-N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907876
N-(3,4-dichlorophenyl)-2-hydroxy-6-methoxybenzamide
CID 4130040

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 23100585) is N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is NULPMOZEXCJZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4S/c1-14(23(29)28-16-9-12-18(25)19(26)13-16)33-17-10-7-15(8-11-17)27-24(30)22-20(31-2)5-4-6-21(22)32-3/h4-14H,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 505.42 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 23100585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).