3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide

C17H14ClF3N2O4S — CID 2803880

IUPAC3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide
SMILESO=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClF3N2O4S/c18-14-6-2-4-12(8-14)16(25)23-22-15(24)10-28(26,27)9-11-3-1-5-13(7-11)17(19,20)21/h1-8H,9-10H2,(H,22,24)(H,23,25)
InChIKeyONUKBUBEXIUBRW-UHFFFAOYSA-N
MW434.82 g/mol
LogP2.73
Rot. Bonds5

About 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide

3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide (PubChem CID 2803880) has the molecular formula C17H14ClF3N2O4S and a molecular weight of 434.82 g/mol. Its IUPAC name is 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide
PubChem CID2803880
Molecular FormulaC17H14ClF3N2O4S
Molecular Weight434.82 g/mol
Exact Mass434.03
IUPAC Name3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide
SMILESO=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClF3N2O4S/c18-14-6-2-4-12(8-14)16(25)23-22-15(24)10-28(26,27)9-11-3-1-5-13(7-11)17(19,20)21/h1-8H,9-10H2,(H,22,24)(H,23,25)
InChIKeyONUKBUBEXIUBRW-UHFFFAOYSA-N
XLogP2.73
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide (CID 2803880) is 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide is O=C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide?
The InChIKey is ONUKBUBEXIUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O4S/c18-14-6-2-4-12(8-14)16(25)23-22-15(24)10-28(26,27)9-11-3-1-5-13(7-11)17(19,20)21/h1-8H,9-10H2,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide?
3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide has a molecular weight of 434.82 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetyl]benzohydrazide is sourced from PubChem (CID 2803880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).