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

C14H18ClFN2O5S — CID 134581426

IUPAC3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O5S/c15-12-6-10(7-19)5-11(13(12)16)14(20)17-18-24(21,22)8-9-1-3-23-4-2-9/h5-6,9,18-19H,1-4,7-8H2,(H,17,20)
InChIKeyDCWFLYUUNRCOOG-UHFFFAOYSA-N
MW380.83 g/mol
LogP0.96
Rot. Bonds6

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

3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (PubChem CID 134581426) has the molecular formula C14H18ClFN2O5S and a molecular weight of 380.83 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide
PubChem CID134581426
Molecular FormulaC14H18ClFN2O5S
Molecular Weight380.83 g/mol
Exact Mass380.06
IUPAC Name3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C14H18ClFN2O5S/c15-12-6-10(7-19)5-11(13(12)16)14(20)17-18-24(21,22)8-9-1-3-23-4-2-9/h5-6,9,18-19H,1-4,7-8H2,(H,17,20)
InChIKeyDCWFLYUUNRCOOG-UHFFFAOYSA-N
XLogP0.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 50.96
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-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (CID 134581426) is 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide is O=C(NNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide?
The InChIKey is DCWFLYUUNRCOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O5S/c15-12-6-10(7-19)5-11(13(12)16)14(20)17-18-24(21,22)8-9-1-3-23-4-2-9/h5-6,9,18-19H,1-4,7-8H2,(H,17,20).
What are the key properties of 3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-(hydroxymethyl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide has a molecular weight of 380.83 g/mol, XLogP of 0.96, 6 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-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 134581426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).