methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

C21H23N3O6S2 — CID 561723

IUPACmethyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILESCOC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O6S2/c1-15-4-8-18(9-5-15)31(26,27)23-20(21(25)30-3)12-17-13-24(14-22-17)32(28,29)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3
InChIKeyWSNORTDCBCPFIA-UHFFFAOYSA-N
MW477.56 g/mol
LogP1.80
Rot. Bonds8

About methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (PubChem CID 561723) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
PubChem CID561723
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILESCOC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O6S2/c1-15-4-8-18(9-5-15)31(26,27)23-20(21(25)30-3)12-17-13-24(14-22-17)32(28,29)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3
InChIKeyWSNORTDCBCPFIA-UHFFFAOYSA-N
XLogP1.80
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 101354159
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168968
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
(4S)-4-amino-5-[[(1S)-1-carboxy-2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]ethyl]amino]-5-oxopentanoic acid
CID 131712270
[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
CID 121437071
(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
CID 57104624
methyl 2-[(3-methylphenyl)sulfonylamino]-3-pyrimidin-2-ylpropanoate
CID 167887695
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (CID 561723) is methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is COC(=O)C(Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The InChIKey is WSNORTDCBCPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-15-4-8-18(9-5-15)31(26,27)23-20(21(25)30-3)12-17-13-24(14-22-17)32(28,29)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate has a molecular weight of 477.56 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is sourced from PubChem (CID 561723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).