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

C23H22N2O4S — CID 18902730

IUPACN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3)c2)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-28-20-12-11-16(13-21(20)29-2)23(27)25-18-9-6-10-19(14-18)30-15-22(26)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBOFOPYNBURMCAU-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.69
Rot. Bonds8

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

N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902730) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID18902730
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3)c2)cc1OC
InChIInChI=1S/C23H22N2O4S/c1-28-20-12-11-16(13-21(20)29-2)23(27)25-18-9-6-10-19(14-18)30-15-22(26)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBOFOPYNBURMCAU-UHFFFAOYSA-N
XLogP4.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.69
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-(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-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
3,4-dimethoxy-N'-(2-phenylsulfanylacetyl)benzohydrazide
CID 3283240
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18899438
methyl 2-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23097910
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903647
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908238

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902730) is N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccccc3)c2)cc1OC.
What is the InChIKey of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is BOFOPYNBURMCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-20-12-11-16(13-21(20)29-2)23(27)25-18-9-6-10-19(14-18)30-15-22(26)24-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 422.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).