[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide

C48H46F2N8O6S2 — CID 162215802

IUPAC[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
SMILESCC(c1ccccc1)S(N)(=O)=O.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1
InChIInChI=1S/C24H23FN4O3S.C16H12FN3O.C8H11NO2S/c1-15(2)20-13-19(25)14-21(18-10-11-27-22(12-18)26-4)23(20)28-24(30)29-33(31,32)16(3)17-8-6-5-7-9-17;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-20-15(6-11)19-3;1-7(12(9,10)11)8-5-3-2-4-6-8/h5-16H,1-3H3,(H2,28,29,30);4-8,10H,1-2H3;2-7H,1H3,(H2,9,10,11)
InChIKeyZTLHIUGMLKWCRN-UHFFFAOYSA-N
MW933.08 g/mol
LogP11.23
Rot. Bonds11

About [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide

[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide (PubChem CID 162215802) has the molecular formula C48H46F2N8O6S2 and a molecular weight of 933.08 g/mol. Its IUPAC name is [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide.

Molecular Properties

Compound Name[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
PubChem CID162215802
Molecular FormulaC48H46F2N8O6S2
Molecular Weight933.08 g/mol
Exact Mass932.29
IUPAC Name[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
SMILESCC(c1ccccc1)S(N)(=O)=O.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1
InChIInChI=1S/C24H23FN4O3S.C16H12FN3O.C8H11NO2S/c1-15(2)20-13-19(25)14-21(18-10-11-27-22(12-18)26-4)23(20)28-24(30)29-33(31,32)16(3)17-8-6-5-7-9-17;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-20-15(6-11)19-3;1-7(12(9,10)11)8-5-3-2-4-6-8/h5-16H,1-3H3,(H2,28,29,30);4-8,10H,1-2H3;2-7H,1H3,(H2,9,10,11)
InChIKeyZTLHIUGMLKWCRN-UHFFFAOYSA-N
XLogP11.23
TPSA202.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.08
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
CID 158687348
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
[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-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
CID 159393946
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
CID 137499336
4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 154593403
3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 160800301
4-(2-bromo-5-fluoro-3-propan-2-ylphenyl)-2-isocyanopyridine;4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylaniline
CID 158631552
1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea
CID 159723764
1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-cyclobutylazetidin-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea
CID 160828736
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511662

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide?
The IUPAC name of [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide (CID 162215802) is [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide.
What is the SMILES notation for [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide?
The canonical SMILES for [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide is CC(c1ccccc1)S(N)(=O)=O.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)C(C)c2ccccc2)ccn1.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2OC#N)ccn1.
What is the InChIKey of [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide?
The InChIKey is ZTLHIUGMLKWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S.C16H12FN3O.C8H11NO2S/c1-15(2)20-13-19(25)14-21(18-10-11-27-22(12-18)26-4)23(20)28-24(30)29-33(31,32)16(3)17-8-6-5-7-9-17;1-10(2)13-7-12(17)8-14(16(13)21-9-18)11-4-5-20-15(6-11)19-3;1-7(12(9,10)11)8-5-3-2-4-6-8/h5-16H,1-3H3,(H2,28,29,30);4-8,10H,1-2H3;2-7H,1H3,(H2,9,10,11).
What are the key properties of [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide?
[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide has a molecular weight of 933.08 g/mol, XLogP of 11.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide is sourced from PubChem (CID 162215802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).