1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine

C19H23N3O6S — CID 9435653

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C19H23N3O6S/c1-27-18-8-7-16(13-19(18)28-2)29(25,26)21-11-9-20(10-12-21)14-15-5-3-4-6-17(15)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyAHCKOPNFZQFJDB-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.12
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine

1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine (PubChem CID 9435653) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
PubChem CID9435653
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C19H23N3O6S/c1-27-18-8-7-16(13-19(18)28-2)29(25,26)21-11-9-20(10-12-21)14-15-5-3-4-6-17(15)22(23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyAHCKOPNFZQFJDB-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-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine (CID 9435653) is 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
The InChIKey is AHCKOPNFZQFJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-27-18-8-7-16(13-19(18)28-2)29(25,26)21-11-9-20(10-12-21)14-15-5-3-4-6-17(15)22(23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine?
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-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-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 9435653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).