2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine

C21H23ClIN3O6S2 — CID 122472600

IUPAC2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2nc(N(CCCCCS(C)(=O)=O)S(=O)O)c(I)cc12
InChIInChI=1S/C21H23ClIN3O6S2/c1-24-20(27)17-15-12-16(23)19(26(33(28)29)10-4-3-5-11-34(2,30)31)25-21(15)32-18(17)13-6-8-14(22)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyKVHDHKCDIVWNPL-UHFFFAOYSA-N
MW639.92 g/mol
LogP4.27
Rot. Bonds10

About 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine

2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine (PubChem CID 122472600) has the molecular formula C21H23ClIN3O6S2 and a molecular weight of 639.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine
PubChem CID122472600
Molecular FormulaC21H23ClIN3O6S2
Molecular Weight639.92 g/mol
Exact Mass638.98
IUPAC Name2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(Cl)cc2)oc2nc(N(CCCCCS(C)(=O)=O)S(=O)O)c(I)cc12
InChIInChI=1S/C21H23ClIN3O6S2/c1-24-20(27)17-15-12-16(23)19(26(33(28)29)10-4-3-5-11-34(2,30)31)25-21(15)32-18(17)13-6-8-14(22)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyKVHDHKCDIVWNPL-UHFFFAOYSA-N
XLogP4.27
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine?
The IUPAC name of 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine (CID 122472600) is 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine?
The canonical SMILES for 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2nc(N(CCCCCS(C)(=O)=O)S(=O)O)c(I)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine?
The InChIKey is KVHDHKCDIVWNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClIN3O6S2/c1-24-20(27)17-15-12-16(23)19(26(33(28)29)10-4-3-5-11-34(2,30)31)25-21(15)32-18(17)13-6-8-14(22)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine?
2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine has a molecular weight of 639.92 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-iodo-3-(methylcarbamoyl)-6-[5-methylsulfonylpentyl(sulfino)amino]furo[2,3-b]pyridine is sourced from PubChem (CID 122472600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).