1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine

C18H20N4O4S — CID 30640158

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1
InChIInChI=1S/C18H20N4O4S/c23-22(24)16-5-7-18(19-13-16)20-8-10-21(11-9-20)27(25,26)17-6-4-14-2-1-3-15(14)12-17/h4-7,12-13H,1-3,8-11H2
InChIKeyCMFKJBGFWCTXFM-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.99
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine (PubChem CID 30640158) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
PubChem CID30640158
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1
InChIInChI=1S/C18H20N4O4S/c23-22(24)16-5-7-18(19-13-16)20-8-10-21(11-9-20)27(25,26)17-6-4-14-2-1-3-15(14)12-17/h4-7,12-13H,1-3,8-11H2
InChIKeyCMFKJBGFWCTXFM-UHFFFAOYSA-N
XLogP1.99
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine (CID 30640158) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)nc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is CMFKJBGFWCTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-22(24)16-5-7-18(19-13-16)20-8-10-21(11-9-20)27(25,26)17-6-4-14-2-1-3-15(14)12-17/h4-7,12-13H,1-3,8-11H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 388.45 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 30640158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).