N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

C36H40N4O6S — CID 43925574

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1OC
InChIInChI=1S/C36H40N4O6S/c1-26-11-14-30(15-12-26)47(43,44)40-21-19-39(20-22-40)25-28-7-6-8-29(23-28)35(41)38-32-10-5-4-9-31(32)36(42)37-18-17-27-13-16-33(45-2)34(24-27)46-3/h4-16,23-24H,17-22,25H2,1-3H3,(H,37,42)(H,38,41)
InChIKeyISYCYKOWZBUDLF-UHFFFAOYSA-N
MW656.81 g/mol
LogP4.74
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 43925574) has the molecular formula C36H40N4O6S and a molecular weight of 656.81 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
PubChem CID43925574
Molecular FormulaC36H40N4O6S
Molecular Weight656.81 g/mol
Exact Mass656.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1OC
InChIInChI=1S/C36H40N4O6S/c1-26-11-14-30(15-12-26)47(43,44)40-21-19-39(20-22-40)25-28-7-6-8-29(23-28)35(41)38-32-10-5-4-9-31(32)36(42)37-18-17-27-13-16-33(45-2)34(24-27)46-3/h4-16,23-24H,17-22,25H2,1-3H3,(H,37,42)(H,38,41)
InChIKeyISYCYKOWZBUDLF-UHFFFAOYSA-N
XLogP4.74
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.81
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168043
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43923542
N-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 4094581
3,4-dimethoxy-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide;hydrochloride
CID 44827353

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (CID 43925574) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The InChIKey is ISYCYKOWZBUDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S/c1-26-11-14-30(15-12-26)47(43,44)40-21-19-39(20-22-40)25-28-7-6-8-29(23-28)35(41)38-32-10-5-4-9-31(32)36(42)37-18-17-27-13-16-33(45-2)34(24-27)46-3/h4-16,23-24H,17-22,25H2,1-3H3,(H,37,42)(H,38,41).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 656.81 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 43925574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).