N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide

C25H27ClFN3O3S — CID 167076280

IUPACN'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CCCN(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C25H27ClFN3O3S/c1-18-8-6-11-20(14-18)21-15-22(24(27)23(26)16-21)25(31)28-29-34(32,33)13-7-12-30(2)17-19-9-4-3-5-10-19/h3-6,8-11,14-16,29H,7,12-13,17H2,1-2H3,(H,28,31)
InChIKeyINVZDYNZQLDLBI-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.54
Rot. Bonds10

About N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide

N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076280) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound NameN'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
PubChem CID167076280
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC NameN'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CCCN(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C25H27ClFN3O3S/c1-18-8-6-11-20(14-18)21-15-22(24(27)23(26)16-21)25(31)28-29-34(32,33)13-7-12-30(2)17-19-9-4-3-5-10-19/h3-6,8-11,14-16,29H,7,12-13,17H2,1-2H3,(H,28,31)
InChIKeyINVZDYNZQLDLBI-UHFFFAOYSA-N
XLogP4.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.54
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 N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide (CID 167076280) is N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CCCN(C)Cc3ccccc3)c2)c1.
What is the InChIKey of N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The InChIKey is INVZDYNZQLDLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-18-8-6-11-20(14-18)21-15-22(24(27)23(26)16-21)25(31)28-29-34(32,33)13-7-12-30(2)17-19-9-4-3-5-10-19/h3-6,8-11,14-16,29H,7,12-13,17H2,1-2H3,(H,28,31).
What are the key properties of N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide has a molecular weight of 504.03 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).