1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine

C17H19N3O5S — CID 1107115

IUPAC1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C17H19N3O5S/c1-18-10-12-19(13-11-18)26(23,24)17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)20(21)22/h2-9H,10-13H2,1H3
InChIKeyFVWGCVZDVRQSKO-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.32
Rot. Bonds5

About 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine

1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine (PubChem CID 1107115) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
PubChem CID1107115
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C17H19N3O5S/c1-18-10-12-19(13-11-18)26(23,24)17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)20(21)22/h2-9H,10-13H2,1H3
InChIKeyFVWGCVZDVRQSKO-UHFFFAOYSA-N
XLogP2.32
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.32
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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Related Compounds

2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
1-methyl-4-(4-nitrophenoxy)-3,6-dihydro-2H-pyridine
CID 10059915
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]aniline
CID 86099382
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine (CID 1107115) is 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine?
The InChIKey is FVWGCVZDVRQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-18-10-12-19(13-11-18)26(23,24)17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)20(21)22/h2-9H,10-13H2,1H3.
What are the key properties of 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine?
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine has a molecular weight of 377.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 1107115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).