3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide

C21H25ClFN3O3S — CID 167076711

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(C)C3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-5-3-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)24-25-30(28,29)13-15-6-4-8-26(2)12-15/h3,5,7,9-11,15,25H,4,6,8,12-13H2,1-2H3,(H,24,27)
InChIKeyXEVDCOUZYDTYGR-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.36
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide (PubChem CID 167076711) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide
PubChem CID167076711
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(C)C3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-5-3-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)24-25-30(28,29)13-15-6-4-8-26(2)12-15/h3,5,7,9-11,15,25H,4,6,8,12-13H2,1-2H3,(H,24,27)
InChIKeyXEVDCOUZYDTYGR-UHFFFAOYSA-N
XLogP3.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.36
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-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide (CID 167076711) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(C)C3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide?
The InChIKey is XEVDCOUZYDTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-14-5-3-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)24-25-30(28,29)13-15-6-4-8-26(2)12-15/h3,5,7,9-11,15,25H,4,6,8,12-13H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide has a molecular weight of 453.97 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 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'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide is sourced from PubChem (CID 167076711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).