1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

C18H21N3O5S — CID 1122445

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-17-5-7-18(8-6-17)27(24,25)20-11-9-19(10-12-20)14-15-3-2-4-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyLMXBRNNMHXJGKV-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.11
Rot. Bonds6

About 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (PubChem CID 1122445) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
PubChem CID1122445
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-26-17-5-7-18(8-6-17)27(24,25)20-11-9-19(10-12-20)14-15-3-2-4-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3
InChIKeyLMXBRNNMHXJGKV-UHFFFAOYSA-N
XLogP2.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine (CID 1122445) is 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
The InChIKey is LMXBRNNMHXJGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-17-5-7-18(8-6-17)27(24,25)20-11-9-19(10-12-20)14-15-3-2-4-16(13-15)21(22)23/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine?
1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine has a molecular weight of 391.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 1122445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).