methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate

C21H22N4O4S — CID 19376593

IUPACmethyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)OC)c3)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20(26)10-8-17-12-25(13-24-17)18-9-7-16(11-19(18)30(2,27)28)14-3-5-15(6-4-14)21(22)23/h3-7,9,11-13H,8,10H2,1-2H3,(H3,22,23)
InChIKeyYNUXGCGYBGNJOU-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.33
Rot. Bonds7

About methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate

methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate (PubChem CID 19376593) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
PubChem CID19376593
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namemethyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)OC)c3)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H22N4O4S/c1-29-20(26)10-8-17-12-25(13-24-17)18-9-7-16(11-19(18)30(2,27)28)14-3-5-15(6-4-14)21(22)23/h3-7,9,11-13H,8,10H2,1-2H3,(H3,22,23)
InChIKeyYNUXGCGYBGNJOU-UHFFFAOYSA-N
XLogP2.33
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate (CID 19376593) is methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate is [H]/N=C(\N)c1ccc(-c2ccc(-n3cnc(CCC(=O)OC)c3)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate?
The InChIKey is YNUXGCGYBGNJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-20(26)10-8-17-12-25(13-24-17)18-9-7-16(11-19(18)30(2,27)28)14-3-5-15(6-4-14)21(22)23/h3-7,9,11-13H,8,10H2,1-2H3,(H3,22,23).
What are the key properties of methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate?
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate has a molecular weight of 426.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 19376593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).