1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine

C19H23N3O6S — CID 8803994

IUPAC1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H23N3O6S/c1-27-17-7-8-18(28-2)19(13-17)29(25,26)21-11-9-20(10-12-21)14-15-3-5-16(6-4-15)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLZPFOKDLYYGHOG-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.12
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine

1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 8803994) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID8803994
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H23N3O6S/c1-27-17-7-8-18(28-2)19(13-17)29(25,26)21-11-9-20(10-12-21)14-15-3-5-16(6-4-15)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyLZPFOKDLYYGHOG-UHFFFAOYSA-N
XLogP2.12
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1150334
1-(2,5-dimethoxyphenyl)sulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 51307414
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2903017
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine (CID 8803994) is 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine is COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is LZPFOKDLYYGHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-27-17-7-8-18(28-2)19(13-17)29(25,26)21-11-9-20(10-12-21)14-15-3-5-16(6-4-15)22(23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine?
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 421.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 8803994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).