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

C23H20Cl2N2O2S — CID 23095316

IUPACN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C23H20Cl2N2O2S/c1-14-4-3-5-16(12-14)23(29)26-17-6-9-19(10-7-17)30-15(2)22(28)27-18-8-11-20(24)21(25)13-18/h3-13,15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyFGRKNCRIWGUHFR-UHFFFAOYSA-N
MW459.40 g/mol
LogP6.67
Rot. Bonds6

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

N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 23095316) has the molecular formula C23H20Cl2N2O2S and a molecular weight of 459.40 g/mol. Its IUPAC name is N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
PubChem CID23095316
Molecular FormulaC23H20Cl2N2O2S
Molecular Weight459.40 g/mol
Exact Mass458.06
IUPAC NameN-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C23H20Cl2N2O2S/c1-14-4-3-5-16(12-14)23(29)26-17-6-9-19(10-7-17)30-15(2)22(28)27-18-8-11-20(24)21(25)13-18/h3-13,15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyFGRKNCRIWGUHFR-UHFFFAOYSA-N
XLogP6.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22775346
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 21167466
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbenzamide
CID 7731668
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 23095316) is N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is FGRKNCRIWGUHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2S/c1-14-4-3-5-16(12-14)23(29)26-17-6-9-19(10-7-17)30-15(2)22(28)27-18-8-11-20(24)21(25)13-18/h3-13,15H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 459.40 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 23095316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).