1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine

C15H21N3O6S — CID 75420340

IUPAC1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CC3CCOCO3)CC2)c1
InChIInChI=1S/C15H21N3O6S/c19-18(20)13-2-1-3-15(10-13)25(21,22)17-7-5-16(6-8-17)11-14-4-9-23-12-24-14/h1-3,10,14H,4-9,11-12H2
InChIKeyQCIIDCNGXOJCMH-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.66
Rot. Bonds5

About 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine

1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 75420340) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID75420340
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CC3CCOCO3)CC2)c1
InChIInChI=1S/C15H21N3O6S/c19-18(20)13-2-1-3-15(10-13)25(21,22)17-7-5-16(6-8-17)11-14-4-9-23-12-24-14/h1-3,10,14H,4-9,11-12H2
InChIKeyQCIIDCNGXOJCMH-UHFFFAOYSA-N
XLogP0.66
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.66
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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Related Compounds

4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436
1-[(4-methylsulfanylphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 8744978
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine (CID 75420340) is 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CC3CCOCO3)CC2)c1.
What is the InChIKey of 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is QCIIDCNGXOJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c19-18(20)13-2-1-3-15(10-13)25(21,22)17-7-5-16(6-8-17)11-14-4-9-23-12-24-14/h1-3,10,14H,4-9,11-12H2.
What are the key properties of 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine?
1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 371.42 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-4-ylmethyl)-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 75420340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).