methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate

C26H27NO7S2 — CID 156807279

IUPACmethyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2oc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3c2c1
InChIInChI=1S/C26H27NO7S2/c1-16(2)13-23(26(28)33-3)27-36(31,32)20-10-12-24-22(15-20)21-11-7-18(14-25(21)34-24)17-5-8-19(9-6-17)35(4,29)30/h5-12,14-16,23,27H,13H2,1-4H3/t23-/m0/s1
InChIKeyAXALFIRUZACVHK-QHCPKHFHSA-N
MW529.64 g/mol
LogP4.52
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate

methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate (PubChem CID 156807279) has the molecular formula C26H27NO7S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate
PubChem CID156807279
Molecular FormulaC26H27NO7S2
Molecular Weight529.64 g/mol
Exact Mass529.12
IUPAC Namemethyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2oc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3c2c1
InChIInChI=1S/C26H27NO7S2/c1-16(2)13-23(26(28)33-3)27-36(31,32)20-10-12-24-22(15-20)21-11-7-18(14-25(21)34-24)17-5-8-19(9-6-17)35(4,29)30/h5-12,14-16,23,27H,13H2,1-4H3/t23-/m0/s1
InChIKeyAXALFIRUZACVHK-QHCPKHFHSA-N
XLogP4.52
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate with MolForge

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Related Compounds

(2R)-2-[[7-(5-tert-butyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]-4-methylpentanoic acid
CID 59477230
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl (2R)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoate
CID 68505391
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl (2S)-4-methyl-2-[(4-methylsulfonylbenzoyl)amino]pentanoate
CID 2532850
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
methyl (2S)-2-[[8-[(Z)-N'-hydroxycarbamimidoyl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477255
8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
CID 166677278

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate (CID 156807279) is methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc2oc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3c2c1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate?
The InChIKey is AXALFIRUZACVHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO7S2/c1-16(2)13-23(26(28)33-3)27-36(31,32)20-10-12-24-22(15-20)21-11-7-18(14-25(21)34-24)17-5-8-19(9-6-17)35(4,29)30/h5-12,14-16,23,27H,13H2,1-4H3/t23-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate?
methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate has a molecular weight of 529.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate is sourced from PubChem (CID 156807279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).