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

C54H62F4N4O11S2 — CID 160660732

IUPAC2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1.COc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)O)ccn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C27H30F2N2O5S.C17H17F2NO3.C10H15NO3S/c1-16-11-18(27(4,5)33)7-8-23(16)37(34,35)31-24(32)15-21-20(17-9-10-30-25(12-17)36-6)13-19(28)14-22(21)26(2,3)29;1-17(2,19)14-8-11(18)7-12(13(14)9-16(21)22)10-4-5-20-15(6-10)23-3;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-14,33H,15H2,1-6H3,(H,31,32);4-8H,9H2,1-3H3,(H,21,22);4-6,12H,1-3H3,(H2,11,13,14)
InChIKeyRLQGTOJBKOOKJF-UHFFFAOYSA-N
MW1083.23 g/mol
LogP9.28
Rot. Bonds15

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

2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 160660732) has the molecular formula C54H62F4N4O11S2 and a molecular weight of 1083.23 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID160660732
Molecular FormulaC54H62F4N4O11S2
Molecular Weight1083.23 g/mol
Exact Mass1082.38
IUPAC Name2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1.COc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)O)ccn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O
InChIInChI=1S/C27H30F2N2O5S.C17H17F2NO3.C10H15NO3S/c1-16-11-18(27(4,5)33)7-8-23(16)37(34,35)31-24(32)15-21-20(17-9-10-30-25(12-17)36-6)13-19(28)14-22(21)26(2,3)29;1-17(2,19)14-8-11(18)7-12(13(14)9-16(21)22)10-4-5-20-15(6-10)23-3;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-14,33H,15H2,1-6H3,(H,31,32);4-8H,9H2,1-3H3,(H,21,22);4-6,12H,1-3H3,(H2,11,13,14)
InChIKeyRLQGTOJBKOOKJF-UHFFFAOYSA-N
XLogP9.28
TPSA245.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.23
LogP ≤ 59.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-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-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide (CID 160660732) is 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-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-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide is COc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1.COc1cc(-c2cc(F)cc(C(C)(C)F)c2CC(=O)O)ccn1.Cc1cc(C(C)(C)O)ccc1S(N)(=O)=O.
What is the InChIKey of 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is RLQGTOJBKOOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O5S.C17H17F2NO3.C10H15NO3S/c1-16-11-18(27(4,5)33)7-8-23(16)37(34,35)31-24(32)15-21-20(17-9-10-30-25(12-17)36-6)13-19(28)14-22(21)26(2,3)29;1-17(2,19)14-8-11(18)7-12(13(14)9-16(21)22)10-4-5-20-15(6-10)23-3;1-7-6-8(10(2,3)12)4-5-9(7)15(11,13)14/h7-14,33H,15H2,1-6H3,(H,31,32);4-8H,9H2,1-3H3,(H,21,22);4-6,12H,1-3H3,(H2,11,13,14).
What are the key properties of 2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide?
2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 1083.23 g/mol, XLogP of 9.28, 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-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]acetic acid;2-[4-fluoro-2-(2-fluoropropan-2-yl)-6-(2-methoxy-4-pyridinyl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide;4-(2-hydroxypropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 160660732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).