(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C18H20N2O7S2 — CID 25064051

IUPAC(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIInChI=1S/C18H20N2O7S2/c1-10(2)17(18(21)22)20-29(25,26)12-5-6-13-14-8-11(19-28(3,23)24)4-7-15(14)27-16(13)9-12/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyPASQOFLVNKNUQM-KRWDZBQOSA-N
MW440.50 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25064051) has the molecular formula C18H20N2O7S2 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25064051
Molecular FormulaC18H20N2O7S2
Molecular Weight440.50 g/mol
Exact Mass440.07
IUPAC Name(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIInChI=1S/C18H20N2O7S2/c1-10(2)17(18(21)22)20-29(25,26)12-5-6-13-14-8-11(19-28(3,23)24)4-7-15(14)27-16(13)9-12/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyPASQOFLVNKNUQM-KRWDZBQOSA-N
XLogP2.35
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

6JP4F7Kkx5
CID 25066764
dibenzofuran (DBF) scaffold, (S)-25
CID 25263240
dibenzofuran (DBF) scaffold, (R)-3a
CID 25065946
dibenzofuran (DBF) scaffold, (S)-3b
CID 25066149
dibenzofuran (DBF) scaffold, (R)-6
CID 25066153
dibenzofuran (DBF) scaffold, (S)-21
CID 25066563
dibenzofuran (DBF) scaffold, (S)-20
CID 25066564
dibenzofuran (DBF) scaffold, (S)-22
CID 25066566
dibenzofuran (DBF) scaffold, (S)-18
CID 25066763
dibenzofuran (DBF) scaffold, (S)-16
CID 25066765
dibenzofuran (DBF) scaffold, (S)-23
CID 25067176
dibenzofuran (DBF) scaffold, (S)-26
CID 25067178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25064051) is (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(C)(=O)=O)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is PASQOFLVNKNUQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O7S2/c1-10(2)17(18(21)22)20-29(25,26)12-5-6-13-14-8-11(19-28(3,23)24)4-7-15(14)27-16(13)9-12/h4-10,17,19-20H,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(methanesulfonamido)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25064051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).