methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate

C22H21N3O6S2 — CID 11271725

IUPACmethyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN([C@@H](Cc1nccn1S(=O)(=O)c1ccccc1)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S2/c1-3-15-24(32(27,28)18-10-6-4-7-11-18)20(22(26)31-2)17-21-23-14-16-25(21)33(29,30)19-12-8-5-9-13-19/h1,4-14,16,20H,15,17H2,2H3/t20-/m0/s1
InChIKeyUKZAJKPISSKNOU-FQEVSTJZSA-N
MW487.56 g/mol
LogP1.53
Rot. Bonds9

About methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate

methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate (PubChem CID 11271725) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate
PubChem CID11271725
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Namemethyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate
SMILESC#CCN([C@@H](Cc1nccn1S(=O)(=O)c1ccccc1)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S2/c1-3-15-24(32(27,28)18-10-6-4-7-11-18)20(22(26)31-2)17-21-23-14-16-25(21)33(29,30)19-12-8-5-9-13-19/h1,4-14,16,20H,15,17H2,2H3/t20-/m0/s1
InChIKeyUKZAJKPISSKNOU-FQEVSTJZSA-N
XLogP1.53
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate (CID 11271725) is methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate is C#CCN([C@@H](Cc1nccn1S(=O)(=O)c1ccccc1)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate?
The InChIKey is UKZAJKPISSKNOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-3-15-24(32(27,28)18-10-6-4-7-11-18)20(22(26)31-2)17-21-23-14-16-25(21)33(29,30)19-12-8-5-9-13-19/h1,4-14,16,20H,15,17H2,2H3/t20-/m0/s1.
What are the key properties of methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate?
methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate has a molecular weight of 487.56 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[1-(benzenesulfonyl)imidazol-2-yl]-2-[benzenesulfonyl(prop-2-ynyl)amino]propanoate is sourced from PubChem (CID 11271725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).