3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide

C20H23ClFN3O3S — CID 167076709

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CCCNC3)c2)c1
InChIInChI=1S/C20H23ClFN3O3S/c1-13-4-2-6-15(8-13)16-9-17(19(22)18(21)10-16)20(26)24-25-29(27,28)12-14-5-3-7-23-11-14/h2,4,6,8-10,14,23,25H,3,5,7,11-12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyASSGAHDULIBGBS-AWEZNQCLSA-N
MW439.94 g/mol
LogP3.02
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide (PubChem CID 167076709) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide
PubChem CID167076709
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CCCNC3)c2)c1
InChIInChI=1S/C20H23ClFN3O3S/c1-13-4-2-6-15(8-13)16-9-17(19(22)18(21)10-16)20(26)24-25-29(27,28)12-14-5-3-7-23-11-14/h2,4,6,8-10,14,23,25H,3,5,7,11-12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyASSGAHDULIBGBS-AWEZNQCLSA-N
XLogP3.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.02
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-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide (CID 167076709) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CCCNC3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide?
The InChIKey is ASSGAHDULIBGBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-13-4-2-6-15(8-13)16-9-17(19(22)18(21)10-16)20(26)24-25-29(27,28)12-14-5-3-7-23-11-14/h2,4,6,8-10,14,23,25H,3,5,7,11-12H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide has a molecular weight of 439.94 g/mol, XLogP of 3.02, 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-(3-methylphenyl)-N'-[[(3S)-piperidin-3-yl]methylsulfonyl]benzohydrazide is sourced from PubChem (CID 167076709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).