N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

C26H30N2O5S2 — CID 28591591

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H30N2O5S2/c1-5-28(35(30,31)23-13-11-22(34-4)12-14-23)21-9-7-20(8-10-21)26(29)27-17-16-19-6-15-24(32-2)25(18-19)33-3/h6-15,18H,5,16-17H2,1-4H3,(H,27,29)
InChIKeyQIEAXZBBLRPEKV-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.61
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (PubChem CID 28591591) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
PubChem CID28591591
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H30N2O5S2/c1-5-28(35(30,31)23-13-11-22(34-4)12-14-23)21-9-7-20(8-10-21)26(29)27-17-16-19-6-15-24(32-2)25(18-19)33-3/h6-15,18H,5,16-17H2,1-4H3,(H,27,29)
InChIKeyQIEAXZBBLRPEKV-UHFFFAOYSA-N
XLogP4.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 28591624
2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43882811
4-[ethyl(phenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 4797803
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43901288
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2289360
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 28635128
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3584895
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1179288
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (CID 28591591) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is CCN(c1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The InChIKey is QIEAXZBBLRPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-5-28(35(30,31)23-13-11-22(34-4)12-14-23)21-9-7-20(8-10-21)26(29)27-17-16-19-6-15-24(32-2)25(18-19)33-3/h6-15,18H,5,16-17H2,1-4H3,(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 28591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).