1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine

C19H27N5O5S — CID 56550328

IUPAC1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N5O5S/c1-29-19-7-6-17(16-18(19)24(25)26)30(27,28)23-14-12-21(13-15-23)9-3-2-4-10-22-11-5-8-20-22/h5-8,11,16H,2-4,9-10,12-15H2,1H3
InChIKeyKUDBSINWVKKIKD-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.98
Rot. Bonds10

About 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine

1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine (PubChem CID 56550328) has the molecular formula C19H27N5O5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine
PubChem CID56550328
Molecular FormulaC19H27N5O5S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N5O5S/c1-29-19-7-6-17(16-18(19)24(25)26)30(27,28)23-14-12-21(13-15-23)9-3-2-4-10-22-11-5-8-20-22/h5-8,11,16H,2-4,9-10,12-15H2,1H3
InChIKeyKUDBSINWVKKIKD-UHFFFAOYSA-N
XLogP1.98
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 56550483
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
3-methyl-8-[4-(5-pyrazol-1-ylpentyl)piperazin-1-yl]sulfonylquinoline
CID 56550580

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine (CID 56550328) is 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine is COc1ccc(S(=O)(=O)N2CCN(CCCCCn3cccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine?
The InChIKey is KUDBSINWVKKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S/c1-29-19-7-6-17(16-18(19)24(25)26)30(27,28)23-14-12-21(13-15-23)9-3-2-4-10-22-11-5-8-20-22/h5-8,11,16H,2-4,9-10,12-15H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine?
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine has a molecular weight of 437.52 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)sulfonyl-4-(5-pyrazol-1-ylpentyl)piperazine is sourced from PubChem (CID 56550328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).