N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide

C17H17ClF3N3O3S — CID 2563050

IUPACN'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1
InChIInChI=1S/C17H17ClF3N3O3S/c1-3-24(4-2)11-7-5-10(6-8-11)17(25)22-23-28(26,27)16-13(20)9-12(19)14(18)15(16)21/h5-9,23H,3-4H2,1-2H3,(H,22,25)
InChIKeyPBJCBBXQNIOTLV-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.23
Rot. Bonds7

About N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide

N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide (PubChem CID 2563050) has the molecular formula C17H17ClF3N3O3S and a molecular weight of 435.86 g/mol. Its IUPAC name is N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide.

Molecular Properties

Compound NameN'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide
PubChem CID2563050
Molecular FormulaC17H17ClF3N3O3S
Molecular Weight435.86 g/mol
Exact Mass435.06
IUPAC NameN'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide
SMILESCCN(CC)c1ccc(C(=O)NNS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1
InChIInChI=1S/C17H17ClF3N3O3S/c1-3-24(4-2)11-7-5-10(6-8-11)17(25)22-23-28(26,27)16-13(20)9-12(19)14(18)15(16)21/h5-9,23H,3-4H2,1-2H3,(H,22,25)
InChIKeyPBJCBBXQNIOTLV-UHFFFAOYSA-N
XLogP3.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(6-chloro-3-pyridinyl)sulfonyl]-4-(diethylamino)benzohydrazide
CID 2683676
N'-[4-(diethylamino)benzoyl]-4-(methylsulfonylmethyl)benzohydrazide
CID 9155961
4-(diethylamino)-N'-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]benzohydrazide
CID 9030537
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
CID 39982550
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-(diethylamino)benzohydrazide
CID 7434037
N'-[4-(diethylamino)benzoyl]-1-methylsulfonylpiperidine-4-carbohydrazide
CID 25379649
N'-[4-(diethylamino)benzoyl]-4-(difluoromethoxy)-3-ethoxybenzohydrazide
CID 9156060
N-[4-(diethylamino)phenyl]-4-(methylsulfamoyl)benzamide
CID 27229396
N-[3-[[[4-(diethylamino)benzoyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
CID 24636864
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7433204
N'-[4-(diethylamino)benzoyl]-6-methylpyridine-3-carbohydrazide
CID 30288485

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide?
The IUPAC name of N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide (CID 2563050) is N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide.
What is the SMILES notation for N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide?
The canonical SMILES for N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide is CCN(CC)c1ccc(C(=O)NNS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1.
What is the InChIKey of N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide?
The InChIKey is PBJCBBXQNIOTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3S/c1-3-24(4-2)11-7-5-10(6-8-11)17(25)22-23-28(26,27)16-13(20)9-12(19)14(18)15(16)21/h5-9,23H,3-4H2,1-2H3,(H,22,25).
What are the key properties of N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide?
N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide has a molecular weight of 435.86 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide is sourced from PubChem (CID 2563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).