1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

C20H25N3O6S — CID 1150334

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-3-29-19-9-4-16(14-20(19)28-2)15-21-10-12-22(13-11-21)30(26,27)18-7-5-17(6-8-18)23(24)25/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyQBSLDBGLKWZZNR-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.51
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 1150334) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID1150334
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIInChI=1S/C20H25N3O6S/c1-3-29-19-9-4-16(14-20(19)28-2)15-21-10-12-22(13-11-21)30(26,27)18-7-5-17(6-8-18)23(24)25/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyQBSLDBGLKWZZNR-UHFFFAOYSA-N
XLogP2.51
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.51
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-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2903017
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1150416
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756057
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 7344892

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 1150334) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is QBSLDBGLKWZZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-3-29-19-9-4-16(14-20(19)28-2)15-21-10-12-22(13-11-21)30(26,27)18-7-5-17(6-8-18)23(24)25/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 435.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1150334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).