2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C27H25NO5S — CID 74349688

IUPAC2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C=Cc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30)
InChIKeyNNCMZAJUJIFSSX-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.66
Rot. Bonds8

About 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 74349688) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID74349688
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C=Cc3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30)
InChIKeyNNCMZAJUJIFSSX-UHFFFAOYSA-N
XLogP5.66
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
CID 53464760
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-2-[(4-ethenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 15548255
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
3-(1-benzofuran-2-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 74633280
3,5-dimethyl-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]hex-4-enoic acid
CID 59943608

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 74349688) is 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(C=Cc3cc4ccccc4o3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NNCMZAJUJIFSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-18(2)26(27(29)30)28-34(31,32)24-15-12-21(13-16-24)20-10-7-19(8-11-20)9-14-23-17-22-5-3-4-6-25(22)33-23/h3-18,26,28H,1-2H3,(H,29,30).
What are the key properties of 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 475.57 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 74349688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).