2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

C26H25NO7S2 — CID 91031256

IUPAC2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(C(c3cc4ccccc4o3)S(=O)O)cc2)cc1)S(=O)O
InChIInChI=1S/C26H25NO7S2/c1-16(2)24(26(28)29)27(36(32)33)21-13-11-18(12-14-21)17-7-9-19(10-8-17)25(35(30)31)23-15-20-5-3-4-6-22(20)34-23/h3-16,24-25H,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWPPHGBWZDZCCQX-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.46
Rot. Bonds9

About 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid

2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (PubChem CID 91031256) has the molecular formula C26H25NO7S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
PubChem CID91031256
Molecular FormulaC26H25NO7S2
Molecular Weight527.62 g/mol
Exact Mass527.11
IUPAC Name2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(C(c3cc4ccccc4o3)S(=O)O)cc2)cc1)S(=O)O
InChIInChI=1S/C26H25NO7S2/c1-16(2)24(26(28)29)27(36(32)33)21-13-11-18(12-14-21)17-7-9-19(10-8-17)25(35(30)31)23-15-20-5-3-4-6-22(20)34-23/h3-16,24-25H,1-2H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyWPPHGBWZDZCCQX-UHFFFAOYSA-N
XLogP5.46
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-yl-[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]methanesulfinate
CID 91226442
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122011198
2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
CID 61454837
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N,3-dimethylbutanamide
CID 61164290
2-[1-(1-benzofuran-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055146
1-(1-benzofuran-2-yl)-3-phenylbutan-1-ol
CID 114723712
2-[1-(1-benzofuran-2-yl)ethylamino]-N,N-diethyl-2-phenylacetamide
CID 112798759
1-[1-(1-benzofuran-2-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063666
2-(benzhydrylamino)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8596608
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
4-[1-benzofuran-2-yl-(4-methylphenyl)methyl]morpholine
CID 13048630
N-[1-(1-benzofuran-2-yl)ethyl]-2-methoxy-N-methylpropanamide
CID 115588204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid (CID 91031256) is 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(C(c3cc4ccccc4o3)S(=O)O)cc2)cc1)S(=O)O.
What is the InChIKey of 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
The InChIKey is WPPHGBWZDZCCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7S2/c1-16(2)24(26(28)29)27(36(32)33)21-13-11-18(12-14-21)17-7-9-19(10-8-17)25(35(30)31)23-15-20-5-3-4-6-22(20)34-23/h3-16,24-25H,1-2H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid?
2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-benzofuran-2-yl(sulfino)methyl]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid is sourced from PubChem (CID 91031256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).