N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

C28H22Cl2N2O3S — CID 21168810

IUPACN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)cc2)c1
InChIInChI=1S/C28H22Cl2N2O3S/c1-35-22-9-5-8-19(16-22)27(33)31-20-10-13-23(14-11-20)36-26(18-6-3-2-4-7-18)28(34)32-21-12-15-24(29)25(30)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyAGKROMROPSPCDX-UHFFFAOYSA-N
MW537.47 g/mol
LogP7.73
Rot. Bonds8

About N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 21168810) has the molecular formula C28H22Cl2N2O3S and a molecular weight of 537.47 g/mol. Its IUPAC name is N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID21168810
Molecular FormulaC28H22Cl2N2O3S
Molecular Weight537.47 g/mol
Exact Mass536.07
IUPAC NameN-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)cc2)c1
InChIInChI=1S/C28H22Cl2N2O3S/c1-35-22-9-5-8-19(16-22)27(33)31-20-10-13-23(14-11-20)36-26(18-6-3-2-4-7-18)28(34)32-21-12-15-24(29)25(30)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyAGKROMROPSPCDX-UHFFFAOYSA-N
XLogP7.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23099099
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785582
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 21168810) is N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)cc2)c1.
What is the InChIKey of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is AGKROMROPSPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3S/c1-35-22-9-5-8-19(16-22)27(33)31-20-10-13-23(14-11-20)36-26(18-6-3-2-4-7-18)28(34)32-21-12-15-24(29)25(30)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 537.47 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 21168810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).