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

C19H12ClFIN4O5SW+ — CID 23553071

IUPAC3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)
SMILESNS(=O)(=O)c1cccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)c1.[W+2]
InChIInChI=1S/C19H12ClFIN4O5S.W/c20-14-7-11(22)4-5-15(14)25-18-10(9-27)6-16(26(28)29)19(17(18)21)24-12-2-1-3-13(8-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;+2
InChIKeyJVTXHWCISDEFAV-UHFFFAOYSA-N
MW773.59 g/mol
LogP4.58
Rot. Bonds7

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

3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+) (PubChem CID 23553071) has the molecular formula C19H12ClFIN4O5SW+ and a molecular weight of 773.59 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+).

Molecular Properties

Compound Name3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)
PubChem CID23553071
Molecular FormulaC19H12ClFIN4O5SW+
Molecular Weight773.59 g/mol
Exact Mass772.87
IUPAC Name3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)
SMILESNS(=O)(=O)c1cccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)c1.[W+2]
InChIInChI=1S/C19H12ClFIN4O5S.W/c20-14-7-11(22)4-5-15(14)25-18-10(9-27)6-16(26(28)29)19(17(18)21)24-12-2-1-3-13(8-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;+2
InChIKeyJVTXHWCISDEFAV-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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Related Compounds

4-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten
CID 59032862
2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide
CID 174442096
4-anilino-2-(2-chloro-4-iodoanilino)-3,5-difluoro-N-hydroxybenzamide
CID 18678035
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
4-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
2-amino-N-(2-chloro-4-iodophenyl)-3-nitrobenzamide
CID 103732791
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
3-iodobenzenesulfonamide
CID 11219806
3-[[4-(2-methyl-4-nitroanilino)-2-pyridinyl]amino]benzenesulfonamide
CID 118514047
N-(2-chloro-4-iodophenyl)-3-fluoro-4-nitrobenzamide
CID 62680232
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)?
The IUPAC name of 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+) (CID 23553071) is 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+).
What is the SMILES notation for 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)?
The canonical SMILES for 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+) is NS(=O)(=O)c1cccc(Nc2c([N+](=O)[O-])cc([C-]=O)c(Nc3ccc(I)cc3Cl)c2F)c1.[W+2].
What is the InChIKey of 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)?
The InChIKey is JVTXHWCISDEFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFIN4O5S.W/c20-14-7-11(22)4-5-15(14)25-18-10(9-27)6-16(26(28)29)19(17(18)21)24-12-2-1-3-13(8-12)32(23,30)31;/h1-8,24-25H,(H2,23,30,31);/q-1;+2.
What are the key properties of 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+)?
3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+) 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 3-[3-(2-chloro-4-iodoanilino)-2-fluoro-6-nitro-4-(oxomethyl)anilino]benzenesulfonamide;tungsten(2+) is sourced from PubChem (CID 23553071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).