5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide

C19H14F3N3O6S — CID 29408962

IUPAC5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C19H14F3N3O6S/c20-19(21,22)12-6-8-15(16(10-12)25(27)28)23-24-18(26)17-9-7-13(31-17)11-32(29,30)14-4-2-1-3-5-14/h1-10,23H,11H2,(H,24,26)
InChIKeyXTTVDCMXUFVNBN-UHFFFAOYSA-N
MW469.40 g/mol
LogP3.94
Rot. Bonds7

About 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide

5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide (PubChem CID 29408962) has the molecular formula C19H14F3N3O6S and a molecular weight of 469.40 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide
PubChem CID29408962
Molecular FormulaC19H14F3N3O6S
Molecular Weight469.40 g/mol
Exact Mass469.06
IUPAC Name5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide
SMILESO=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C19H14F3N3O6S/c20-19(21,22)12-6-8-15(16(10-12)25(27)28)23-24-18(26)17-9-7-13(31-17)11-32(29,30)14-4-2-1-3-5-14/h1-10,23H,11H2,(H,24,26)
InChIKeyXTTVDCMXUFVNBN-UHFFFAOYSA-N
XLogP3.94
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzofuran-2-carbohydrazide
CID 29408654
N'-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbohydrazide
CID 29409626
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
5-(benzenesulfonylmethyl)-N-(1,1-diphenylethyl)furan-2-carboxamide
CID 56522776
N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409858
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
N-(4-fluorophenyl)-3-[[2-nitro-4-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 4282380
N'-[2-nitro-4-(trifluoromethyl)phenyl]quinoline-2-carbohydrazide
CID 29409127
5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 55664519
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]-5-(2,2,2-trifluoroethoxy)benzohydrazide
CID 55794086
N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzohydrazide
CID 29409169

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide?
The IUPAC name of 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide (CID 29408962) is 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide?
The canonical SMILES for 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide is O=C(NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide?
The InChIKey is XTTVDCMXUFVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O6S/c20-19(21,22)12-6-8-15(16(10-12)25(27)28)23-24-18(26)17-9-7-13(31-17)11-32(29,30)14-4-2-1-3-5-14/h1-10,23H,11H2,(H,24,26).
What are the key properties of 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide?
5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide has a molecular weight of 469.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide is sourced from PubChem (CID 29408962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).