(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

C23H22N2O7S2 — CID 25066153

IUPAC(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)O
InChIInChI=1S/C23H22N2O7S2/c1-14(2)22(23(26)27)25-34(30,31)17-9-11-20-19(13-17)18-10-8-15(12-21(18)32-20)24-33(28,29)16-6-4-3-5-7-16/h3-14,22,24-25H,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXWRCGYJBDCRHCY-JOCHJYFZSA-N
MW502.57 g/mol
LogP3.77
Rot. Bonds8

About (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25066153) has the molecular formula C23H22N2O7S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25066153
Molecular FormulaC23H22N2O7S2
Molecular Weight502.57 g/mol
Exact Mass502.09
IUPAC Name(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)O
InChIInChI=1S/C23H22N2O7S2/c1-14(2)22(23(26)27)25-34(30,31)17-9-11-20-19(13-17)18-10-8-15(12-21(18)32-20)24-33(28,29)16-6-4-3-5-7-16/h3-14,22,24-25H,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyXWRCGYJBDCRHCY-JOCHJYFZSA-N
XLogP3.77
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 25066153) is (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NS(=O)(=O)c4ccccc4)ccc3c2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XWRCGYJBDCRHCY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O7S2/c1-14(2)22(23(26)27)25-34(30,31)17-9-11-20-19(13-17)18-10-8-15(12-21(18)32-20)24-33(28,29)16-6-4-3-5-7-16/h3-14,22,24-25H,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 502.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(benzenesulfonamido)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25066153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).