4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide

C21H20ClN3O3S — CID 1474573

IUPAC4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide
SMILESCc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O
InChIInChI=1S/C21H20ClN3O3S/c1-14-13-18(15-7-5-4-6-8-15)23-20(19(14)29(3,27)28)25(2)24-21(26)16-9-11-17(22)12-10-16/h4-13H,1-3H3,(H,24,26)
InChIKeyLGNQVGSKFBPAPD-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.90
Rot. Bonds5

About 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide

4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide (PubChem CID 1474573) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide
PubChem CID1474573
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide
SMILESCc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O
InChIInChI=1S/C21H20ClN3O3S/c1-14-13-18(15-7-5-4-6-8-15)23-20(19(14)29(3,27)28)25(2)24-21(26)16-9-11-17(22)12-10-16/h4-13H,1-3H3,(H,24,26)
InChIKeyLGNQVGSKFBPAPD-UHFFFAOYSA-N
XLogP3.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
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 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide?
The IUPAC name of 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide (CID 1474573) is 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide.
What is the SMILES notation for 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide?
The canonical SMILES for 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide is Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2ccc(Cl)cc2)c1S(C)(=O)=O.
What is the InChIKey of 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide?
The InChIKey is LGNQVGSKFBPAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-14-13-18(15-7-5-4-6-8-15)23-20(19(14)29(3,27)28)25(2)24-21(26)16-9-11-17(22)12-10-16/h4-13H,1-3H3,(H,24,26).
What are the key properties of 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide?
4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide has a molecular weight of 429.93 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-methyl-N'-(4-methyl-3-methylsulfonyl-6-phenyl-2-pyridinyl)benzohydrazide is sourced from PubChem (CID 1474573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).