3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide

C20H24ClFN4O3S — CID 167076714

IUPAC3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3)c2)c1
InChIInChI=1S/C20H24ClFN4O3S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(27)24-25-30(28,29)12-16-11-26(2)7-6-23-16/h3-5,8-10,16,23,25H,6-7,11-12H2,1-2H3,(H,24,27)
InChIKeySQTIPABERDHCSI-UHFFFAOYSA-N
MW454.96 g/mol
LogP1.92
Rot. Bonds6

About 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide

3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide (PubChem CID 167076714) has the molecular formula C20H24ClFN4O3S and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
PubChem CID167076714
Molecular FormulaC20H24ClFN4O3S
Molecular Weight454.96 g/mol
Exact Mass454.12
IUPAC Name3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3)c2)c1
InChIInChI=1S/C20H24ClFN4O3S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(27)24-25-30(28,29)12-16-11-26(2)7-6-23-16/h3-5,8-10,16,23,25H,6-7,11-12H2,1-2H3,(H,24,27)
InChIKeySQTIPABERDHCSI-UHFFFAOYSA-N
XLogP1.92
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 51.92
H-Bond Donors ≤ 53
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 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide?
The IUPAC name of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide (CID 167076714) is 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide?
The canonical SMILES for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C)CCN3)c2)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide?
The InChIKey is SQTIPABERDHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O3S/c1-13-4-3-5-14(8-13)15-9-17(19(22)18(21)10-15)20(27)24-25-30(28,29)12-16-11-26(2)7-6-23-16/h3-5,8-10,16,23,25H,6-7,11-12H2,1-2H3,(H,24,27).
What are the key properties of 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide?
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide has a molecular weight of 454.96 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide is sourced from PubChem (CID 167076714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).