2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C26H35N3O7S — CID 173069331

IUPAC2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(C(C(N)=O)N3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C26H35N3O7S/c1-28-9-11-29(12-10-28)25(26(27)30)21-14-18(6-7-22(21)34-3)17-37(31,32)13-8-20-23(35-4)15-19(33-2)16-24(20)36-5/h6-8,13-16,25H,9-12,17H2,1-5H3,(H2,27,30)
InChIKeyWWTQQVXFAVVOOZ-UHFFFAOYSA-N
MW533.65 g/mol
LogP2.08
Rot. Bonds11

About 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 173069331) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID173069331
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Name2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(C(C(N)=O)N3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C26H35N3O7S/c1-28-9-11-29(12-10-28)25(26(27)30)21-14-18(6-7-22(21)34-3)17-37(31,32)13-8-20-23(35-4)15-19(33-2)16-24(20)36-5/h6-8,13-16,25H,9-12,17H2,1-5H3,(H2,27,30)
InChIKeyWWTQQVXFAVVOOZ-UHFFFAOYSA-N
XLogP2.08
TPSA120.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 11364616
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
[carboxy-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]methyl]-triethylazanium
CID 87270173
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
CID 87269973
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
CID 87270144

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 173069331) is 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(C(C(N)=O)N3CCN(C)CC3)c2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is WWTQQVXFAVVOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-28-9-11-29(12-10-28)25(26(27)30)21-14-18(6-7-22(21)34-3)17-37(31,32)13-8-20-23(35-4)15-19(33-2)16-24(20)36-5/h6-8,13-16,25H,9-12,17H2,1-5H3,(H2,27,30).
What are the key properties of 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 533.65 g/mol, XLogP of 2.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 173069331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).