4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

C19H19F3N4O6S — CID 29409098

IUPAC4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19F3N4O6S/c1-32-16-7-4-12(10-17(16)33(30,31)25-8-2-3-9-25)18(27)24-23-14-6-5-13(19(20,21)22)11-15(14)26(28)29/h4-7,10-11,23H,2-3,8-9H2,1H3,(H,24,27)
InChIKeyKCFBAGSDFDAJMZ-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.16
Rot. Bonds7

About 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 29409098) has the molecular formula C19H19F3N4O6S and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID29409098
Molecular FormulaC19H19F3N4O6S
Molecular Weight488.44 g/mol
Exact Mass488.10
IUPAC Name4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19F3N4O6S/c1-32-16-7-4-12(10-17(16)33(30,31)25-8-2-3-9-25)18(27)24-23-14-6-5-13(19(20,21)22)11-15(14)26(28)29/h4-7,10-11,23H,2-3,8-9H2,1H3,(H,24,27)
InChIKeyKCFBAGSDFDAJMZ-UHFFFAOYSA-N
XLogP3.16
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 29409098) is 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is COc1ccc(C(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is KCFBAGSDFDAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O6S/c1-32-16-7-4-12(10-17(16)33(30,31)25-8-2-3-9-25)18(27)24-23-14-6-5-13(19(20,21)22)11-15(14)26(28)29/h4-7,10-11,23H,2-3,8-9H2,1H3,(H,24,27).
What are the key properties of 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 488.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 29409098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).