4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile

C19H21N3O5S — CID 123327911

IUPAC4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2.C7H8O3S/c13-9-10-4-5-11(8-12(10)15(16)17)14-6-2-1-3-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8H,1-3,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyGCMPKLWPKBUYKU-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.70
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile

4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile (PubChem CID 123327911) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
PubChem CID123327911
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2.C7H8O3S/c13-9-10-4-5-11(8-12(10)15(16)17)14-6-2-1-3-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8H,1-3,6-7H2;2-5H,1H3,(H,8,9,10)
InChIKeyGCMPKLWPKBUYKU-UHFFFAOYSA-N
XLogP3.70
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile (CID 123327911) is 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile?
The InChIKey is GCMPKLWPKBUYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C7H8O3S/c13-9-10-4-5-11(8-12(10)15(16)17)14-6-2-1-3-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8H,1-3,6-7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile?
4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-nitro-4-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 123327911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).