(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone

C14H19N3O5S — CID 719645

IUPAC(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O5S/c1-2-10-23(21,22)16-8-6-15(7-9-16)14(18)12-4-3-5-13(11-12)17(19)20/h3-5,11H,2,6-10H2,1H3
InChIKeyGZQDJJVYRMZWOF-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.09
Rot. Bonds5

About (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone

(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 719645) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID719645
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O5S/c1-2-10-23(21,22)16-8-6-15(7-9-16)14(18)12-4-3-5-13(11-12)17(19)20/h3-5,11H,2,6-10H2,1H3
InChIKeyGZQDJJVYRMZWOF-UHFFFAOYSA-N
XLogP1.09
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 719645) is (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is GZQDJJVYRMZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-2-10-23(21,22)16-8-6-15(7-9-16)14(18)12-4-3-5-13(11-12)17(19)20/h3-5,11H,2,6-10H2,1H3.
What are the key properties of (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 341.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 719645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).