4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline

C18H23N3O6S2 — CID 2052121

IUPAC4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C18H23N3O6S2/c1-26-15-5-8-17(27-2)18(13-15)29(24,25)21-11-9-20(10-12-21)28(22,23)16-6-3-14(19)4-7-16/h3-8,13H,9-12,19H2,1-2H3
InChIKeyFWTMLWVNUDUARS-UHFFFAOYSA-N
MW441.53 g/mol
LogP0.98
Rot. Bonds6

About 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline

4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline (PubChem CID 2052121) has the molecular formula C18H23N3O6S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
PubChem CID2052121
Molecular FormulaC18H23N3O6S2
Molecular Weight441.53 g/mol
Exact Mass441.10
IUPAC Name4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C18H23N3O6S2/c1-26-15-5-8-17(27-2)18(13-15)29(24,25)21-11-9-20(10-12-21)28(22,23)16-6-3-14(19)4-7-16/h3-8,13H,9-12,19H2,1-2H3
InChIKeyFWTMLWVNUDUARS-UHFFFAOYSA-N
XLogP0.98
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684880
4-(2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboximidamide
CID 2758390
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
1-(2,5-dimethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 99967724
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3239959

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline (CID 2052121) is 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline is COc1ccc(OC)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(N)cc3)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The InChIKey is FWTMLWVNUDUARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S2/c1-26-15-5-8-17(27-2)18(13-15)29(24,25)21-11-9-20(10-12-21)28(22,23)16-6-3-14(19)4-7-16/h3-8,13H,9-12,19H2,1-2H3.
What are the key properties of 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline has a molecular weight of 441.53 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 2052121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).