[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide

C40H46F2N8O6S2 — CID 158239294

IUPAC[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C.CC(C)CS(N)(=O)=O.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1OC#N
InChIInChI=1S/C20H23FN4O3S.C16H12FN3O.C4H11NO2S/c1-12(2)11-29(27,28)25-20(26)24-19-17(13(3)4)8-15(21)9-18(19)14-5-6-23-16(7-14)10-22;1-10(2)14-6-12(17)7-15(16(14)21-9-19)11-3-4-20-13(5-11)8-18;1-4(2)3-8(5,6)7/h5-9,12-13H,11H2,1-4H3,(H2,24,25,26);3-7,10H,1-2H3;4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyGFISVAPNDCUBEK-UHFFFAOYSA-N
MW836.99 g/mol
LogP7.66
Rot. Bonds11

About [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide

[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide (PubChem CID 158239294) has the molecular formula C40H46F2N8O6S2 and a molecular weight of 836.99 g/mol. Its IUPAC name is [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide
PubChem CID158239294
Molecular FormulaC40H46F2N8O6S2
Molecular Weight836.99 g/mol
Exact Mass836.29
IUPAC Name[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C.CC(C)CS(N)(=O)=O.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1OC#N
InChIInChI=1S/C20H23FN4O3S.C16H12FN3O.C4H11NO2S/c1-12(2)11-29(27,28)25-20(26)24-19-17(13(3)4)8-15(21)9-18(19)14-5-6-23-16(7-14)10-22;1-10(2)14-6-12(17)7-15(16(14)21-9-19)11-3-4-20-13(5-11)8-18;1-4(2)3-8(5,6)7/h5-9,12-13H,11H2,1-4H3,(H2,24,25,26);3-7,10H,1-2H3;4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyGFISVAPNDCUBEK-UHFFFAOYSA-N
XLogP7.66
TPSA241.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide?
The IUPAC name of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide (CID 158239294) is [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide.
What is the SMILES notation for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide?
The canonical SMILES for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C.CC(C)CS(N)(=O)=O.CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1OC#N.
What is the InChIKey of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide?
The InChIKey is GFISVAPNDCUBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S.C16H12FN3O.C4H11NO2S/c1-12(2)11-29(27,28)25-20(26)24-19-17(13(3)4)8-15(21)9-18(19)14-5-6-23-16(7-14)10-22;1-10(2)14-6-12(17)7-15(16(14)21-9-19)11-3-4-20-13(5-11)8-18;1-4(2)3-8(5,6)7/h5-9,12-13H,11H2,1-4H3,(H2,24,25,26);3-7,10H,1-2H3;4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide?
[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide has a molecular weight of 836.99 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-methylpropylsulfonyl)urea;2-methylpropane-1-sulfonamide is sourced from PubChem (CID 158239294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).