1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine

C18H21N3O5S — CID 2914778

IUPAC1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-14-3-8-17(13-18(14)21(22)23)27(24,25)20-11-9-19(10-12-20)15-4-6-16(26-2)7-5-15/h3-8,13H,9-12H2,1-2H3
InChIKeyVGVRLUXBDRSWOC-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.42
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine

1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (PubChem CID 2914778) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
PubChem CID2914778
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-14-3-8-17(13-18(14)21(22)23)27(24,25)20-11-9-19(10-12-20)15-4-6-16(26-2)7-5-15/h3-8,13H,9-12H2,1-2H3
InChIKeyVGVRLUXBDRSWOC-UHFFFAOYSA-N
XLogP2.42
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (CID 2914778) is 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is VGVRLUXBDRSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-14-3-8-17(13-18(14)21(22)23)27(24,25)20-11-9-19(10-12-20)15-4-6-16(26-2)7-5-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 391.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2914778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).