3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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

C52H58F4N4O11S2 — CID 160977054

IUPAC3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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
SMILESCC(C)(O)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C26H28F2N2O5S.C17H18FNO3.C9H12FNO3S/c1-15(2)19-11-17(27)12-20(16-8-9-29-25(10-16)35-5)21(19)14-24(31)30-36(33,34)18-6-7-22(23(28)13-18)26(3,4)32;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-9(2,12)7-4-3-6(5-8(7)10)15(11,13)14/h6-13,15,32H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3,(H,20,21);3-5,12H,1-2H3,(H2,11,13,14)
InChIKeySYZVQPFLVPBZKX-UHFFFAOYSA-N
MW1055.18 g/mol
LogP8.78
Rot. Bonds15

About 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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

3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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 (PubChem CID 160977054) has the molecular formula C52H58F4N4O11S2 and a molecular weight of 1055.18 g/mol. Its IUPAC name is 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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.

Molecular Properties

Compound Name3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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
PubChem CID160977054
Molecular FormulaC52H58F4N4O11S2
Molecular Weight1055.18 g/mol
Exact Mass1054.35
IUPAC Name3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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
SMILESCC(C)(O)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C26H28F2N2O5S.C17H18FNO3.C9H12FNO3S/c1-15(2)19-11-17(27)12-20(16-8-9-29-25(10-16)35-5)21(19)14-24(31)30-36(33,34)18-6-7-22(23(28)13-18)26(3,4)32;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-9(2,12)7-4-3-6(5-8(7)10)15(11,13)14/h6-13,15,32H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3,(H,20,21);3-5,12H,1-2H3,(H2,11,13,14)
InChIKeySYZVQPFLVPBZKX-UHFFFAOYSA-N
XLogP8.78
TPSA245.40 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.18
LogP ≤ 58.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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?
The IUPAC name of 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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 160977054) is 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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.
What is the SMILES notation for 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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?
The canonical SMILES for 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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 is CC(C)(O)c1ccc(S(N)(=O)=O)cc1F.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)c(F)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.
What is the InChIKey of 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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?
The InChIKey is SYZVQPFLVPBZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O5S.C17H18FNO3.C9H12FNO3S/c1-15(2)19-11-17(27)12-20(16-8-9-29-25(10-16)35-5)21(19)14-24(31)30-36(33,34)18-6-7-22(23(28)13-18)26(3,4)32;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-9(2,12)7-4-3-6(5-8(7)10)15(11,13)14/h6-13,15,32H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3,(H,20,21);3-5,12H,1-2H3,(H2,11,13,14).
What are the key properties of 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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?
3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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 has a molecular weight of 1055.18 g/mol, XLogP of 8.78, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide;N-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]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 is sourced from PubChem (CID 160977054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).