3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide

C14H12ClN3O5S — CID 3758623

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide
SMILESNNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O5S/c15-11-2-4-12(5-3-11)24(22,23)8-10-7-9(14(19)17-16)1-6-13(10)18(20)21/h1-7H,8,16H2,(H,17,19)
InChIKeySFPGZDPYGDUIHI-UHFFFAOYSA-N
MW369.79 g/mol
LogP1.83
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide

3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide (PubChem CID 3758623) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide
PubChem CID3758623
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide
SMILESNNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12ClN3O5S/c15-11-2-4-12(5-3-11)24(22,23)8-10-7-9(14(19)17-16)1-6-13(10)18(20)21/h1-7H,8,16H2,(H,17,19)
InChIKeySFPGZDPYGDUIHI-UHFFFAOYSA-N
XLogP1.83
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide (CID 3758623) is 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide is NNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide?
The InChIKey is SFPGZDPYGDUIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c15-11-2-4-12(5-3-11)24(22,23)8-10-7-9(14(19)17-16)1-6-13(10)18(20)21/h1-7H,8,16H2,(H,17,19).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide?
3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide has a molecular weight of 369.79 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3758623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).