3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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

C54H58F2N6O9S2 — CID 159571662

IUPAC3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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)(C#N)c1cccc(S(N)(=O)=O)c1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(C(C)(C)C#N)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C27H28FN3O4S.C17H18FNO3.C10H12N2O2S/c1-17(2)22-13-20(28)14-23(18-9-10-30-26(11-18)35-5)24(22)15-25(32)31-36(33,34)21-8-6-7-19(12-21)27(3,4)16-29;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h6-14,17H,15H2,1-5H3,(H,31,32);4-8,10H,9H2,1-3H3,(H,20,21);3-6H,1-2H3,(H2,12,13,14)
InChIKeyMHWXCKKUURLTER-UHFFFAOYSA-N
MW1037.22 g/mol
LogP9.65
Rot. Bonds15

About 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 159571662) has the molecular formula C54H58F2N6O9S2 and a molecular weight of 1037.22 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 CID159571662
Molecular FormulaC54H58F2N6O9S2
Molecular Weight1037.22 g/mol
Exact Mass1036.37
IUPAC Name3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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)(C#N)c1cccc(S(N)(=O)=O)c1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(C(C)(C)C#N)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1
InChIInChI=1S/C27H28FN3O4S.C17H18FNO3.C10H12N2O2S/c1-17(2)22-13-20(28)14-23(18-9-10-30-26(11-18)35-5)24(22)15-25(32)31-36(33,34)21-8-6-7-19(12-21)27(3,4)16-29;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h6-14,17H,15H2,1-5H3,(H,31,32);4-8,10H,9H2,1-3H3,(H,20,21);3-6H,1-2H3,(H2,12,13,14)
InChIKeyMHWXCKKUURLTER-UHFFFAOYSA-N
XLogP9.65
TPSA252.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.22
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 159571662) is 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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)(C#N)c1cccc(S(N)(=O)=O)c1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cccc(C(C)(C)C#N)c2)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 MHWXCKKUURLTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S.C17H18FNO3.C10H12N2O2S/c1-17(2)22-13-20(28)14-23(18-9-10-30-26(11-18)35-5)24(22)15-25(32)31-36(33,34)21-8-6-7-19(12-21)27(3,4)16-29;1-10(2)13-7-12(18)8-14(15(13)9-17(20)21)11-4-5-19-16(6-11)22-3;1-10(2,7-11)8-4-3-5-9(6-8)15(12,13)14/h6-14,17H,15H2,1-5H3,(H,31,32);4-8,10H,9H2,1-3H3,(H,20,21);3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 1037.22 g/mol, XLogP of 9.65, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)benzenesulfonamide;N-[3-(2-cyanopropan-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 159571662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).