N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C25H26N2O4S — CID 18902750

IUPACN-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C)ccc3C)c2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-16-8-9-17(2)21(12-16)27-24(28)15-32-20-7-5-6-19(14-20)26-25(29)18-10-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyIXOZTQBMQNHEDM-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.30
Rot. Bonds8

About N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902750) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902750
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C)ccc3C)c2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-16-8-9-17(2)21(12-16)27-24(28)15-32-20-7-5-6-19(14-20)26-25(29)18-10-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)
InChIKeyIXOZTQBMQNHEDM-UHFFFAOYSA-N
XLogP5.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902773
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906791
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307991
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902750) is N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3cc(C)ccc3C)c2)cc1OC.
What is the InChIKey of N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is IXOZTQBMQNHEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16-8-9-17(2)21(12-16)27-24(28)15-32-20-7-5-6-19(14-20)26-25(29)18-10-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 450.56 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).