2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide

C54H64F2N4O11S2 — CID 160764969

IUPAC2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)cn1.COc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)O)cn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C27H31FN2O5S.C17H18FNO3.C10H15NO3S/c1-16(2)21-12-20(28)13-22(18-7-10-26(35-6)29-15-18)23(21)14-25(31)30-36(33,34)24-9-8-19(11-17(24)3)27(4,5)32;1-10(2)13-6-12(18)7-14(15(13)8-17(20)21)11-4-5-16(22-3)19-9-11;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-13,15-16,32H,14H2,1-6H3,(H,30,31);4-7,9-10H,8H2,1-3H3,(H,20,21);4-6,12H,1-3H3,(H2,11,13,14)
InChIKeyRYODIUHGLYAGPS-UHFFFAOYSA-N
MW1047.25 g/mol
LogP9.12
Rot. Bonds15

About 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide

2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 160764969) has the molecular formula C54H64F2N4O11S2 and a molecular weight of 1047.25 g/mol. Its IUPAC name is 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID160764969
Molecular FormulaC54H64F2N4O11S2
Molecular Weight1047.25 g/mol
Exact Mass1046.40
IUPAC Name2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)cn1.COc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)O)cn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C27H31FN2O5S.C17H18FNO3.C10H15NO3S/c1-16(2)21-12-20(28)13-22(18-7-10-26(35-6)29-15-18)23(21)14-25(31)30-36(33,34)24-9-8-19(11-17(24)3)27(4,5)32;1-10(2)13-6-12(18)7-14(15(13)8-17(20)21)11-4-5-16(22-3)19-9-11;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-13,15-16,32H,14H2,1-6H3,(H,30,31);4-7,9-10H,8H2,1-3H3,(H,20,21);4-6,12H,1-3H3,(H2,11,13,14)
InChIKeyRYODIUHGLYAGPS-UHFFFAOYSA-N
XLogP9.12
TPSA245.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.25
LogP ≤ 59.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide (CID 160764969) is 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide is COc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)cn1.COc1ccc(-c2cc(F)cc(C(C)C)c2CC(=O)O)cn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O.
What is the InChIKey of 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is RYODIUHGLYAGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S.C17H18FNO3.C10H15NO3S/c1-16(2)21-12-20(28)13-22(18-7-10-26(35-6)29-15-18)23(21)14-25(31)30-36(33,34)24-9-8-19(11-17(24)3)27(4,5)32;1-10(2)13-6-12(18)7-14(15(13)8-17(20)21)11-4-5-16(22-3)19-9-11;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-13,15-16,32H,14H2,1-6H3,(H,30,31);4-7,9-10H,8H2,1-3H3,(H,20,21);4-6,12H,1-3H3,(H2,11,13,14).
What are the key properties of 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 1047.25 g/mol, XLogP of 9.12, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2-[4-fluoro-2-(6-methoxy-3-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 160764969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).