N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide

C13H16N4O5S — CID 4103077

IUPACN-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O5S/c1-10(18)16-7-5-11(6-8-16)14-15-23(21,22)13-4-2-3-12(9-13)17(19)20/h2-4,9,15H,5-8H2,1H3
InChIKeyBNUSEXGFSLACQH-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.87
Rot. Bonds4

About N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide

N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide (PubChem CID 4103077) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide
PubChem CID4103077
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC NameN-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O5S/c1-10(18)16-7-5-11(6-8-16)14-15-23(21,22)13-4-2-3-12(9-13)17(19)20/h2-4,9,15H,5-8H2,1H3
InChIKeyBNUSEXGFSLACQH-UHFFFAOYSA-N
XLogP0.87
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide (CID 4103077) is N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide is CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide?
The InChIKey is BNUSEXGFSLACQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-10(18)16-7-5-11(6-8-16)14-15-23(21,22)13-4-2-3-12(9-13)17(19)20/h2-4,9,15H,5-8H2,1H3.
What are the key properties of N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide?
N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide has a molecular weight of 340.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4103077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).