2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H21F2N3O6S — CID 68878220

IUPAC2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O
InChIInChI=1S/C24H21F2N3O6S/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyYEQNPOXRFMQKMY-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.90
Rot. Bonds7

About 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68878220) has the molecular formula C24H21F2N3O6S and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68878220
Molecular FormulaC24H21F2N3O6S
Molecular Weight517.51 g/mol
Exact Mass517.11
IUPAC Name2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O
InChIInChI=1S/C24H21F2N3O6S/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32)
InChIKeyYEQNPOXRFMQKMY-UHFFFAOYSA-N
XLogP4.90
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68876149
(2S)-2-[[8-[[4-(dimethylamino)phenyl]carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 25067177
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2S)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoic acid
CID 12042324
2-(2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-ylsulfonylamino)-3-methylbutanoic acid
CID 18386305
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
(2S)-2-[[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)dibenzothiophen-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878243
(2S)-3-methyl-2-[[7-[3-(trifluoromethyl)pyrazol-1-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68937714
(2R)-2-[[3-[(3,4-difluorophenyl)carbamoyl]-4-fluorophenyl]sulfonylamino]propanoic acid
CID 76901469
(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 68878220) is 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Nc3ccc(F)c(F)c3)ccc12)C(=O)O.
What is the InChIKey of 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is YEQNPOXRFMQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O6S/c1-12(2)22(23(30)31)29-36(33,34)15-5-7-17-16-6-3-14(10-20(16)35-21(17)11-15)28-24(32)27-13-4-8-18(25)19(26)9-13/h3-12,22,29H,1-2H3,(H,30,31)(H2,27,28,32).
What are the key properties of 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 517.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68878220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).