1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine

C19H28N3O4S- — CID 174881146

IUPAC1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine
SMILESCCCCCN(C1CCN(c2ccccc2/C=C/C(=O)NO)CC1)S(=O)[O-]
InChIInChI=1S/C19H29N3O4S/c1-2-3-6-13-22(27(25)26)17-11-14-21(15-12-17)18-8-5-4-7-16(18)9-10-19(23)20-24/h4-5,7-10,17,24H,2-3,6,11-15H2,1H3,(H,20,23)(H,25,26)/p-1/b10-9+
InChIKeyAEIKBUUOJPBXGF-MDZDMXLPSA-M
MW394.52 g/mol
LogP2.46
Rot. Bonds9

About 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine

1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine (PubChem CID 174881146) has the molecular formula C19H28N3O4S- and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine.

Molecular Properties

Compound Name1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine
PubChem CID174881146
Molecular FormulaC19H28N3O4S-
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine
SMILESCCCCCN(C1CCN(c2ccccc2/C=C/C(=O)NO)CC1)S(=O)[O-]
InChIInChI=1S/C19H29N3O4S/c1-2-3-6-13-22(27(25)26)17-11-14-21(15-12-17)18-8-5-4-7-16(18)9-10-19(23)20-24/h4-5,7-10,17,24H,2-3,6,11-15H2,1H3,(H,20,23)(H,25,26)/p-1/b10-9+
InChIKeyAEIKBUUOJPBXGF-MDZDMXLPSA-M
XLogP2.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine?
The IUPAC name of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine (CID 174881146) is 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine.
What is the SMILES notation for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine?
The canonical SMILES for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine is CCCCCN(C1CCN(c2ccccc2/C=C/C(=O)NO)CC1)S(=O)[O-].
What is the InChIKey of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine?
The InChIKey is AEIKBUUOJPBXGF-MDZDMXLPSA-M. The full InChI is InChI=1S/C19H29N3O4S/c1-2-3-6-13-22(27(25)26)17-11-14-21(15-12-17)18-8-5-4-7-16(18)9-10-19(23)20-24/h4-5,7-10,17,24H,2-3,6,11-15H2,1H3,(H,20,23)(H,25,26)/p-1/b10-9+.
What are the key properties of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine?
1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine has a molecular weight of 394.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine is sourced from PubChem (CID 174881146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).