[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite

C17H15IN2O5S2 — CID 142489776

IUPAC[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C#CSI)cc2)c1
InChIInChI=1S/C17H15IN2O5S2/c1-24-13-5-8-16(25-2)15(11-13)20-27(22,23)14-6-3-12(4-7-14)19-17(21)9-10-26-18/h3-8,11,20H,1-2H3,(H,19,21)
InChIKeyJMFUCZWATPNQHK-UHFFFAOYSA-N
MW518.35 g/mol
LogP3.49
Rot. Bonds6

About [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite

[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite (PubChem CID 142489776) has the molecular formula C17H15IN2O5S2 and a molecular weight of 518.35 g/mol. Its IUPAC name is [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite.

Molecular Properties

Compound Name[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite
PubChem CID142489776
Molecular FormulaC17H15IN2O5S2
Molecular Weight518.35 g/mol
Exact Mass517.95
IUPAC Name[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C#CSI)cc2)c1
InChIInChI=1S/C17H15IN2O5S2/c1-24-13-5-8-16(25-2)15(11-13)20-27(22,23)14-6-3-12(4-7-14)19-17(21)9-10-26-18/h3-8,11,20H,1-2H3,(H,19,21)
InChIKeyJMFUCZWATPNQHK-UHFFFAOYSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513297
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 126412231
4-[(2,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 4060147
(2S)-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)propanamide
CID 99955586
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-(4-iodophenyl)sulfanylpropanamide
CID 142489777
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-(4-methylphenoxy)propanamide
CID 137353897
2-cyano-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168521474
2-[(4-bromophenyl)methylsulfanyl]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126414292
N-(2,5-dimethoxyphenyl)-3,5-dimethoxybenzenesulfonamide
CID 24989180
2-(4-chlorophenyl)sulfanyl-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]butanamide
CID 43876896
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167861168
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite?
The IUPAC name of [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite (CID 142489776) is [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite.
What is the SMILES notation for [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite?
The canonical SMILES for [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C#CSI)cc2)c1.
What is the InChIKey of [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite?
The InChIKey is JMFUCZWATPNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O5S2/c1-24-13-5-8-16(25-2)15(11-13)20-27(22,23)14-6-3-12(4-7-14)19-17(21)9-10-26-18/h3-8,11,20H,1-2H3,(H,19,21).
What are the key properties of [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite?
[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite has a molecular weight of 518.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite is sourced from PubChem (CID 142489776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).