3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride

C54H55ClF2N4O12S2 — CID 159324651

IUPAC3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride
SMILESCC1(C)OC(=O)c2ccc(S(N)(=O)=O)cc21.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)Cl)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc3c(c2)C(C)(C)OC3=O)ccn1
InChIInChI=1S/C27H27FN2O6S.C17H17ClFNO2.C10H11NO4S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)35-5)22(20)14-24(31)30-37(33,34)18-6-7-19-23(13-18)27(3,4)36-26(19)32;1-10(2)13-7-12(19)8-14(15(13)9-16(18)21)11-4-5-20-17(6-11)22-3;1-10(2)8-5-6(16(11,13)14)3-4-7(8)9(12)15-10/h6-13,15H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3;3-5H,1-2H3,(H2,11,13,14)
InChIKeyLEEXZMBSCMTOOA-UHFFFAOYSA-N
MW1089.63 g/mol
LogP9.54
Rot. Bonds13

About 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride

3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride (PubChem CID 159324651) has the molecular formula C54H55ClF2N4O12S2 and a molecular weight of 1089.63 g/mol. Its IUPAC name is 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride
PubChem CID159324651
Molecular FormulaC54H55ClF2N4O12S2
Molecular Weight1089.63 g/mol
Exact Mass1088.29
IUPAC Name3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride
SMILESCC1(C)OC(=O)c2ccc(S(N)(=O)=O)cc21.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)Cl)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc3c(c2)C(C)(C)OC3=O)ccn1
InChIInChI=1S/C27H27FN2O6S.C17H17ClFNO2.C10H11NO4S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)35-5)22(20)14-24(31)30-37(33,34)18-6-7-19-23(13-18)27(3,4)36-26(19)32;1-10(2)13-7-12(19)8-14(15(13)9-16(18)21)11-4-5-20-17(6-11)22-3;1-10(2)8-5-6(16(11,13)14)3-4-7(8)9(12)15-10/h6-13,15H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3;3-5H,1-2H3,(H2,11,13,14)
InChIKeyLEEXZMBSCMTOOA-UHFFFAOYSA-N
XLogP9.54
TPSA237.31 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.63
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride?
The IUPAC name of 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride (CID 159324651) is 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride.
What is the SMILES notation for 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride?
The canonical SMILES for 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride is CC1(C)OC(=O)c2ccc(S(N)(=O)=O)cc21.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)Cl)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2ccc3c(c2)C(C)(C)OC3=O)ccn1.
What is the InChIKey of 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride?
The InChIKey is LEEXZMBSCMTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O6S.C17H17ClFNO2.C10H11NO4S/c1-15(2)20-11-17(28)12-21(16-8-9-29-25(10-16)35-5)22(20)14-24(31)30-37(33,34)18-6-7-19-23(13-18)27(3,4)36-26(19)32;1-10(2)13-7-12(19)8-14(15(13)9-16(18)21)11-4-5-20-17(6-11)22-3;1-10(2)8-5-6(16(11,13)14)3-4-7(8)9(12)15-10/h6-13,15H,14H2,1-5H3,(H,30,31);4-8,10H,9H2,1-3H3;3-5H,1-2H3,(H2,11,13,14).
What are the key properties of 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride?
3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride has a molecular weight of 1089.63 g/mol, XLogP of 9.54, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oxo-2-benzofuran-5-sulfonamide;N-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)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]acetyl chloride is sourced from PubChem (CID 159324651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).