N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C27H24N2O4S — CID 18908238

IUPACN-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c(OC)c1
InChIInChI=1S/C27H24N2O4S/c1-32-22-12-13-24(25(16-22)33-2)29-26(30)17-34-23-9-5-8-21(15-23)28-27(31)20-11-10-18-6-3-4-7-19(18)14-20/h3-16H,17H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXTPCPPMEPJDJPD-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.84
Rot. Bonds8

About N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908238) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID18908238
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c(OC)c1
InChIInChI=1S/C27H24N2O4S/c1-32-22-12-13-24(25(16-22)33-2)29-26(30)17-34-23-9-5-8-21(15-23)28-27(31)20-11-10-18-6-3-4-7-19(18)14-20/h3-16H,17H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXTPCPPMEPJDJPD-UHFFFAOYSA-N
XLogP5.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetate
CID 19318440
N-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908205
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304839
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908206
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218
N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307431

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908238) is N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is COc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c(OC)c1.
What is the InChIKey of N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is XTPCPPMEPJDJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-32-22-12-13-24(25(16-22)33-2)29-26(30)17-34-23-9-5-8-21(15-23)28-27(31)20-11-10-18-6-3-4-7-19(18)14-20/h3-16H,17H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).