4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten

C19H12ClFIN4O5SW- — CID 59032862

IUPAC4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten
SMILESNS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)cc1.[W]
InChIInChI=1S/C19H12ClFIN4O5S.W/c20-14-8-11(22)1-6-15(14)25-18-10(9-27)7-16(26(28)29)19(17(18)21)24-12-2-4-13(5-3-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;
InChIKeyPBWZMBRLONBWCK-UHFFFAOYSA-N
MW773.59 g/mol
LogP4.58
Rot. Bonds7

About 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten

4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten (PubChem CID 59032862) has the molecular formula C19H12ClFIN4O5SW- and a molecular weight of 773.59 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten.

Molecular Properties

Compound Name4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten
PubChem CID59032862
Molecular FormulaC19H12ClFIN4O5SW-
Molecular Weight773.59 g/mol
Exact Mass772.88
IUPAC Name4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten
SMILESNS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)cc1.[W]
InChIInChI=1S/C19H12ClFIN4O5S.W/c20-14-8-11(22)1-6-15(14)25-18-10(9-27)7-16(26(28)29)19(17(18)21)24-12-2-4-13(5-3-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;
InChIKeyPBWZMBRLONBWCK-UHFFFAOYSA-N
XLogP4.58
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.59
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten?
The IUPAC name of 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten (CID 59032862) is 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten.
What is the SMILES notation for 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten?
The canonical SMILES for 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten is NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)cc1.[W].
What is the InChIKey of 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten?
The InChIKey is PBWZMBRLONBWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFIN4O5S.W/c20-14-8-11(22)1-6-15(14)25-18-10(9-27)7-16(26(28)29)19(17(18)21)24-12-2-4-13(5-3-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;.
What are the key properties of 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten?
4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten has a molecular weight of 773.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten is sourced from PubChem (CID 59032862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).