1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine

C17H19N3O7S2 — CID 1341605

IUPAC1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H19N3O7S2/c1-27-14-6-8-15(9-7-14)28(23,24)18-10-12-19(13-11-18)29(25,26)17-5-3-2-4-16(17)20(21)22/h2-9H,10-13H2,1H3
InChIKeyKCYFQWZXPQSIEK-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.30
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine

1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 1341605) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID1341605
Molecular FormulaC17H19N3O7S2
Molecular Weight441.49 g/mol
Exact Mass441.07
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H19N3O7S2/c1-27-14-6-8-15(9-7-14)28(23,24)18-10-12-19(13-11-18)29(25,26)17-5-3-2-4-16(17)20(21)22/h2-9H,10-13H2,1H3
InChIKeyKCYFQWZXPQSIEK-UHFFFAOYSA-N
XLogP1.30
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine (CID 1341605) is 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is KCYFQWZXPQSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c1-27-14-6-8-15(9-7-14)28(23,24)18-10-12-19(13-11-18)29(25,26)17-5-3-2-4-16(17)20(21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine?
1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 441.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1341605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).