3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide

C27H31N3O7S — CID 17320426

IUPAC3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1
InChIInChI=1S/C27H31N3O7S/c1-34-23-8-6-5-7-22(23)29-13-15-30(16-14-29)38(32,33)21-11-9-20(10-12-21)28-27(31)19-17-24(35-2)26(37-4)25(18-19)36-3/h5-12,17-18H,13-16H2,1-4H3,(H,28,31)
InChIKeyBNKIRHUILFIZLB-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.48
Rot. Bonds9

About 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide

3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide (PubChem CID 17320426) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
PubChem CID17320426
Molecular FormulaC27H31N3O7S
Molecular Weight541.63 g/mol
Exact Mass541.19
IUPAC Name3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1
InChIInChI=1S/C27H31N3O7S/c1-34-23-8-6-5-7-22(23)29-13-15-30(16-14-29)38(32,33)21-11-9-20(10-12-21)28-27(31)19-17-24(35-2)26(37-4)25(18-19)36-3/h5-12,17-18H,13-16H2,1-4H3,(H,28,31)
InChIKeyBNKIRHUILFIZLB-UHFFFAOYSA-N
XLogP3.48
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide
CID 17319594
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
CID 17191829
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-methylpentanamide
CID 17320775
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
2-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320520
3-ethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]propanamide
CID 17321608
2-(4-bromophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320534
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 41093278
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27009589
3,4,5-trimethoxy-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4850008

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide (CID 17320426) is 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)CC1.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is BNKIRHUILFIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-34-23-8-6-5-7-22(23)29-13-15-30(16-14-29)38(32,33)21-11-9-20(10-12-21)28-27(31)19-17-24(35-2)26(37-4)25(18-19)36-3/h5-12,17-18H,13-16H2,1-4H3,(H,28,31).
What are the key properties of 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide?
3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 17320426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).