3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide

C13H16ClFN2O5S — CID 134581421

IUPAC3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)C1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O5S/c14-11-6-8(7-18)5-10(12(11)15)13(19)16-17-23(20,21)9-1-3-22-4-2-9/h5-6,9,17-18H,1-4,7H2,(H,16,19)
InChIKeyNUUXLHDBCKOOEX-UHFFFAOYSA-N
MW366.80 g/mol
LogP0.71
Rot. Bonds5

About 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide

3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide (PubChem CID 134581421) has the molecular formula C13H16ClFN2O5S and a molecular weight of 366.80 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide
PubChem CID134581421
Molecular FormulaC13H16ClFN2O5S
Molecular Weight366.80 g/mol
Exact Mass366.05
IUPAC Name3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)C1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O5S/c14-11-6-8(7-18)5-10(12(11)15)13(19)16-17-23(20,21)9-1-3-22-4-2-9/h5-6,9,17-18H,1-4,7H2,(H,16,19)
InChIKeyNUUXLHDBCKOOEX-UHFFFAOYSA-N
XLogP0.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide (CID 134581421) is 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide is O=C(NNS(=O)(=O)C1CCOCC1)c1cc(CO)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide?
The InChIKey is NUUXLHDBCKOOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O5S/c14-11-6-8(7-18)5-10(12(11)15)13(19)16-17-23(20,21)9-1-3-22-4-2-9/h5-6,9,17-18H,1-4,7H2,(H,16,19).
What are the key properties of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide has a molecular weight of 366.80 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylsulfonyl)benzohydrazide is sourced from PubChem (CID 134581421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).