methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate

C21H25N3O6S2 — CID 55962404

IUPACmethyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O6S2/c1-30-19(25)14-22-20(26)15-7-6-8-16(13-15)23-21(27)18(11-12-31-2)24-32(28,29)17-9-4-3-5-10-17/h3-10,13,18,24H,11-12,14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMGEBHSJNYFQDGG-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.63
Rot. Bonds11

About methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate (PubChem CID 55962404) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
PubChem CID55962404
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Namemethyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H25N3O6S2/c1-30-19(25)14-22-20(26)15-7-6-8-16(13-15)23-21(27)18(11-12-31-2)24-32(28,29)17-9-4-3-5-10-17/h3-10,13,18,24H,11-12,14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMGEBHSJNYFQDGG-UHFFFAOYSA-N
XLogP1.63
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
(2S)-2-(benzenesulfonamido)-N-(6-methoxy-3-pyridinyl)-4-methylsulfanylbutanamide
CID 40713383
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420201
(2R)-2-(benzenesulfonamido)-N-(2-ethyl-6-methylphenyl)-4-methylsulfanylbutanamide
CID 8761233
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate (CID 55962404) is methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate?
The InChIKey is MGEBHSJNYFQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-30-19(25)14-22-20(26)15-7-6-8-16(13-15)23-21(27)18(11-12-31-2)24-32(28,29)17-9-4-3-5-10-17/h3-10,13,18,24H,11-12,14H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate has a molecular weight of 479.58 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55962404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).