N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

C29H25ClN2O4S — CID 18903796

IUPACN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-14-11-20(12-15-23)28(33)31-21-9-6-10-24(17-21)37-27(19-7-4-3-5-8-19)29(34)32-22-13-16-26(36-2)25(30)18-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyJVEDICQSNFXVFW-UHFFFAOYSA-N
MW533.05 g/mol
LogP7.08
Rot. Bonds9

About N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18903796) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18903796
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC NameN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H25ClN2O4S/c1-35-23-14-11-20(12-15-23)28(33)31-21-9-6-10-24(17-21)37-27(19-7-4-3-5-8-19)29(34)32-22-13-16-26(36-2)25(30)18-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyJVEDICQSNFXVFW-UHFFFAOYSA-N
XLogP7.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902889

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18903796) is N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(OC)c(Cl)c3)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is JVEDICQSNFXVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-35-23-14-11-20(12-15-23)28(33)31-21-9-6-10-24(17-21)37-27(19-7-4-3-5-8-19)29(34)32-22-13-16-26(36-2)25(30)18-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 533.05 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18903796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).