2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide

C46H64F2N4O11S2 — CID 158165324

IUPAC2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide
SMILESCC(C)(O)CCCS(N)(=O)=O.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C23H31FN2O5S.C17H18FNO3.C6H15NO3S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-6(2,8)4-3-5-11(7,9)10/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);8H,3-5H2,1-2H3,(H2,7,9,10)
InChIKeyFWTPXBZJQAYZRI-UHFFFAOYSA-N
MW951.16 g/mol
LogP7.03
Rot. Bonds19

About 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide

2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide (PubChem CID 158165324) has the molecular formula C46H64F2N4O11S2 and a molecular weight of 951.16 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide
PubChem CID158165324
Molecular FormulaC46H64F2N4O11S2
Molecular Weight951.16 g/mol
Exact Mass950.40
IUPAC Name2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide
SMILESCC(C)(O)CCCS(N)(=O)=O.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C23H31FN2O5S.C17H18FNO3.C6H15NO3S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-6(2,8)4-3-5-11(7,9)10/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);8H,3-5H2,1-2H3,(H2,7,9,10)
InChIKeyFWTPXBZJQAYZRI-UHFFFAOYSA-N
XLogP7.03
TPSA245.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.16
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide with MolForge

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Related Compounds

benzenesulfonamide;N-(benzenesulfonyl)-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 159403926
4-chlorobenzenesulfonamide;N-(4-chlorophenyl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid
CID 160866071
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[[4-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 155761087
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[3-(2-hydroxypropan-2-yl)-1-methylpyrazol-5-yl]sulfonylacetamide
CID 155463998
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[(5-propan-2-yl-2-pyridinyl)sulfonyl]acetamide
CID 155464127
N-(4,5-dimethylthiophen-2-yl)sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155463985
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylacetamide
CID 155463757
4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
CID 155464125
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1,3-oxazol-2-yl)acetamide
CID 164724252
N-[3-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
CID 155464142
2-[4-fluoro-2-[2-[2-methyl-2-(4-methyl-3-sulfamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 167684275

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide?
The IUPAC name of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide (CID 158165324) is 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide is CC(C)(O)CCCS(N)(=O)=O.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CCCC(C)(C)O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide?
The InChIKey is FWTPXBZJQAYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O5S.C17H18FNO3.C6H15NO3S/c1-15(2)18-12-17(24)13-19(16-7-9-25-22(11-16)31-5)20(18)14-21(27)26-32(29,30)10-6-8-23(3,4)28;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-6(2,8)4-3-5-11(7,9)10/h7,9,11-13,15,28H,6,8,10,14H2,1-5H3,(H,26,27);4-8,10H,9H2,1-3H3,(H,20,21);8H,3-5H2,1-2H3,(H2,7,9,10).
What are the key properties of 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide?
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide has a molecular weight of 951.16 g/mol, XLogP of 7.03, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(4-hydroxy-4-methylpentyl)sulfonylacetamide;4-hydroxy-4-methylpentane-1-sulfonamide is sourced from PubChem (CID 158165324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).