4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

C34H37FN2O5S — CID 67696893

IUPAC4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1
InChIInChI=1S/C34H37FN2O5S/c1-4-17-34(18-16-24-8-12-27(35)13-9-24)22-31(38)30(32(39)42-34)21-33(2,3)20-26-6-5-7-28(19-26)37-43(40,41)29-14-10-25(23-36)11-15-29/h5-15,19,37-38H,4,16-18,20-22H2,1-3H3
InChIKeyMPYVKDPLRRQXHX-UHFFFAOYSA-N
MW604.74 g/mol
LogP7.39
Rot. Bonds12

About 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 67696893) has the molecular formula C34H37FN2O5S and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
PubChem CID67696893
Molecular FormulaC34H37FN2O5S
Molecular Weight604.74 g/mol
Exact Mass604.24
IUPAC Name4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1
InChIInChI=1S/C34H37FN2O5S/c1-4-17-34(18-16-24-8-12-27(35)13-9-24)22-31(38)30(32(39)42-34)21-33(2,3)20-26-6-5-7-28(19-26)37-43(40,41)29-14-10-25(23-36)11-15-29/h5-15,19,37-38H,4,16-18,20-22H2,1-3H3
InChIKeyMPYVKDPLRRQXHX-UHFFFAOYSA-N
XLogP7.39
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 67696893) is 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(=O)O1.
What is the InChIKey of 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
The InChIKey is MPYVKDPLRRQXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O5S/c1-4-17-34(18-16-24-8-12-27(35)13-9-24)22-31(38)30(32(39)42-34)21-33(2,3)20-26-6-5-7-28(19-26)37-43(40,41)29-14-10-25(23-36)11-15-29/h5-15,19,37-38H,4,16-18,20-22H2,1-3H3.
What are the key properties of 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 604.74 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[3-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67696893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).