3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid

C13H15N3O4S — CID 16777074

IUPAC3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-9-3-2-4-11(5-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyNKXOJRIHICFBPN-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.69
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid

3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 16777074) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
PubChem CID16777074
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-9-3-2-4-11(5-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyNKXOJRIHICFBPN-UHFFFAOYSA-N
XLogP0.69
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1H-imidazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
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CID 30053681
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3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutylsulfonylamino)propanoic acid
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(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid (CID 16777074) is 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid is Cc1cccc(S(=O)(=O)NC(Cc2cnc[nH]2)C(=O)O)c1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NKXOJRIHICFBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-3-2-4-11(5-9)21(19,20)16-12(13(17)18)6-10-7-14-8-15-10/h2-5,7-8,12,16H,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[(3-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16777074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).