4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide

C21H19Cl2N3O4S — CID 56846965

IUPAC4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)CCl)cccc12
InChIInChI=1S/C21H19Cl2N3O4S/c1-25(2)18-7-3-6-17-16(18)5-4-8-19(17)31(29,30)26(20(27)13-22)24-21(28)14-9-11-15(23)12-10-14/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyVZJFNSRYEWMNCI-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.66
Rot. Bonds5

About 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide

4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide (PubChem CID 56846965) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide
PubChem CID56846965
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)CCl)cccc12
InChIInChI=1S/C21H19Cl2N3O4S/c1-25(2)18-7-3-6-17-16(18)5-4-8-19(17)31(29,30)26(20(27)13-22)24-21(28)14-9-11-15(23)12-10-14/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyVZJFNSRYEWMNCI-UHFFFAOYSA-N
XLogP3.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide?
The IUPAC name of 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide (CID 56846965) is 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide.
What is the SMILES notation for 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide?
The canonical SMILES for 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide is CN(C)c1cccc2c(S(=O)(=O)N(NC(=O)c3ccc(Cl)cc3)C(=O)CCl)cccc12.
What is the InChIKey of 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide?
The InChIKey is VZJFNSRYEWMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c1-25(2)18-7-3-6-17-16(18)5-4-8-19(17)31(29,30)26(20(27)13-22)24-21(28)14-9-11-15(23)12-10-14/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide?
4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide has a molecular weight of 480.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-(2-chloroacetyl)-N'-[5-(dimethylamino)naphthalen-1-yl]sulfonylbenzohydrazide is sourced from PubChem (CID 56846965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).