4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide

C22H15FN4O6S — CID 5022720

IUPAC4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESO=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIInChI=1S/C22H15FN4O6S/c23-15-6-9-21(28)18(10-15)22(29)14-12-24-26(13-14)19-8-7-17(11-20(19)27(30)31)34(32,33)25-16-4-2-1-3-5-16/h1-13,25,28H
InChIKeySEIFYKVCGHTWKI-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.66
Rot. Bonds7

About 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide

4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 5022720) has the molecular formula C22H15FN4O6S and a molecular weight of 482.45 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID5022720
Molecular FormulaC22H15FN4O6S
Molecular Weight482.45 g/mol
Exact Mass482.07
IUPAC Name4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide
SMILESO=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O
InChIInChI=1S/C22H15FN4O6S/c23-15-6-9-21(28)18(10-15)22(29)14-12-24-26(13-14)19-8-7-17(11-20(19)27(30)31)34(32,33)25-16-4-2-1-3-5-16/h1-13,25,28H
InChIKeySEIFYKVCGHTWKI-UHFFFAOYSA-N
XLogP3.66
TPSA144.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide (CID 5022720) is 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide is O=C(c1cnn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O.
What is the InChIKey of 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is SEIFYKVCGHTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O6S/c23-15-6-9-21(28)18(10-15)22(29)14-12-24-26(13-14)19-8-7-17(11-20(19)27(30)31)34(32,33)25-16-4-2-1-3-5-16/h1-13,25,28H.
What are the key properties of 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide?
4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 482.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 5022720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).