3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide

C19H21ClFN3O3S — CID 134581053

IUPAC3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)CC1CCCNC1)c1cc(-c2ccccc2)cc(Cl)c1F
InChIInChI=1S/C19H21ClFN3O3S/c20-17-10-15(14-6-2-1-3-7-14)9-16(18(17)21)19(25)23-24-28(26,27)12-13-5-4-8-22-11-13/h1-3,6-7,9-10,13,22,24H,4-5,8,11-12H2,(H,23,25)
InChIKeyBJSFYBAMMXCJQP-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.71
Rot. Bonds6

About 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide

3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide (PubChem CID 134581053) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
PubChem CID134581053
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)CC1CCCNC1)c1cc(-c2ccccc2)cc(Cl)c1F
InChIInChI=1S/C19H21ClFN3O3S/c20-17-10-15(14-6-2-1-3-7-14)9-16(18(17)21)19(25)23-24-28(26,27)12-13-5-4-8-22-11-13/h1-3,6-7,9-10,13,22,24H,4-5,8,11-12H2,(H,23,25)
InChIKeyBJSFYBAMMXCJQP-UHFFFAOYSA-N
XLogP2.71
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide (CID 134581053) is 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide is O=C(NNS(=O)(=O)CC1CCCNC1)c1cc(-c2ccccc2)cc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
The InChIKey is BJSFYBAMMXCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c20-17-10-15(14-6-2-1-3-7-14)9-16(18(17)21)19(25)23-24-28(26,27)12-13-5-4-8-22-11-13/h1-3,6-7,9-10,13,22,24H,4-5,8,11-12H2,(H,23,25).
What are the key properties of 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide?
3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide has a molecular weight of 425.91 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide is sourced from PubChem (CID 134581053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).