1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine

C16H23N3O4S — CID 24744900

IUPAC1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c20-19(21)15-4-6-16(7-5-15)24(22,23)18-12-8-14(9-13-18)17-10-2-1-3-11-17/h4-7,14H,1-3,8-13H2
InChIKeyKKFHWGFGCRMBFE-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine

1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine (PubChem CID 24744900) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine
PubChem CID24744900
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c20-19(21)15-4-6-16(7-5-15)24(22,23)18-12-8-14(9-13-18)17-10-2-1-3-11-17/h4-7,14H,1-3,8-13H2
InChIKeyKKFHWGFGCRMBFE-UHFFFAOYSA-N
XLogP2.23
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.23
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

1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
2-Methyl-1-(4-nitrophenylsulfonyl)piperidine
CID 2842827
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
2-Ethyl-1-[(4-nitrophenyl)sulfonyl]piperidine
CID 2787058
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
2-Ethyl-1-[(2-nitrophenyl)sulfonyl]piperidine
CID 622835
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
4-Methyl-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]piperidine
CID 153604244
4-Methyl-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]piperidine
CID 153604260
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
1-(2-Nitrophenyl)sulfonyl-4-phenylpiperazine
CID 779470

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine (CID 24744900) is 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine?
The InChIKey is KKFHWGFGCRMBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c20-19(21)15-4-6-16(7-5-15)24(22,23)18-12-8-14(9-13-18)17-10-2-1-3-11-17/h4-7,14H,1-3,8-13H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine?
1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine has a molecular weight of 353.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 24744900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).