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

C25H26N2O4S — CID 18902751

IUPACN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)c(C)c3)c2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-16-8-10-20(12-17(16)2)26-24(28)15-32-21-7-5-6-19(14-21)27-25(29)18-9-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,28)(H,27,29)
InChIKeySVPZFDGVOUCUFD-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.30
Rot. Bonds8

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

N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902751) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902751
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)c(C)c3)c2)cc1OC
InChIInChI=1S/C25H26N2O4S/c1-16-8-10-20(12-17(16)2)26-24(28)15-32-21-7-5-6-19(14-21)27-25(29)18-9-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,28)(H,27,29)
InChIKeySVPZFDGVOUCUFD-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-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902773
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907359
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906207
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902751) is N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(C)c(C)c3)c2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is SVPZFDGVOUCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16-8-10-20(12-17(16)2)26-24(28)15-32-21-7-5-6-19(14-21)27-25(29)18-9-11-22(30-3)23(13-18)31-4/h5-14H,15H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-[2-(3,4-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-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).