4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide

C37H34F2N6O5S2 — CID 22901613

IUPAC4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1-c1ncccc1C(=O)c1cccnc1-c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C37H34F2N6O5S2/c1-44-27(19-23-42-51(47,48)29-13-7-25(38)8-14-29)11-17-33(44)35-31(5-3-21-40-35)37(46)32-6-4-22-41-36(32)34-18-12-28(45(34)2)20-24-43-52(49,50)30-15-9-26(39)10-16-30/h3-18,21-22,42-43H,19-20,23-24H2,1-2H3
InChIKeyCBGUNGNBLJTRIO-UHFFFAOYSA-N
MW744.85 g/mol
LogP5.04
Rot. Bonds14

About 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide

4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide (PubChem CID 22901613) has the molecular formula C37H34F2N6O5S2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide
PubChem CID22901613
Molecular FormulaC37H34F2N6O5S2
Molecular Weight744.85 g/mol
Exact Mass744.20
IUPAC Name4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide
SMILESCn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1-c1ncccc1C(=O)c1cccnc1-c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C37H34F2N6O5S2/c1-44-27(19-23-42-51(47,48)29-13-7-25(38)8-14-29)11-17-33(44)35-31(5-3-21-40-35)37(46)32-6-4-22-41-36(32)34-18-12-28(45(34)2)20-24-43-52(49,50)30-15-9-26(39)10-16-30/h3-18,21-22,42-43H,19-20,23-24H2,1-2H3
InChIKeyCBGUNGNBLJTRIO-UHFFFAOYSA-N
XLogP5.04
TPSA145.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide (CID 22901613) is 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide is Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1-c1ncccc1C(=O)c1cccnc1-c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is CBGUNGNBLJTRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O5S2/c1-44-27(19-23-42-51(47,48)29-13-7-25(38)8-14-29)11-17-33(44)35-31(5-3-21-40-35)37(46)32-6-4-22-41-36(32)34-18-12-28(45(34)2)20-24-43-52(49,50)30-15-9-26(39)10-16-30/h3-18,21-22,42-43H,19-20,23-24H2,1-2H3.
What are the key properties of 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide?
4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 744.85 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[5-[3-[2-[5-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-1-methylpyrrol-2-yl]pyridine-3-carbonyl]-2-pyridinyl]-1-methylpyrrol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 22901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).