2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid

C21H22N4O5S — CID 67696619

IUPAC2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ncc[nH]2)cc1
InChIInChI=1S/C21H22N4O5S/c26-20(16-9-6-15(7-10-16)8-11-19-22-12-13-23-19)24-14-18(21(27)28)25-31(29,30)17-4-2-1-3-5-17/h1-7,9-10,12-13,18,25H,8,11,14H2,(H,22,23)(H,24,26)(H,27,28)
InChIKeyJWJMMSMYLMGJMV-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.36
Rot. Bonds10

About 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 67696619) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
PubChem CID67696619
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ncc[nH]2)cc1
InChIInChI=1S/C21H22N4O5S/c26-20(16-9-6-15(7-10-16)8-11-19-22-12-13-23-19)24-14-18(21(27)28)25-31(29,30)17-4-2-1-3-5-17/h1-7,9-10,12-13,18,25H,8,11,14H2,(H,22,23)(H,24,26)(H,27,28)
InChIKeyJWJMMSMYLMGJMV-UHFFFAOYSA-N
XLogP1.36
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
(2S)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70100608
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 86754336
3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
CID 142064707
2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
N-(1H-imidazol-2-ylmethyl)-4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 97121450
N-ethyl-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
CID 119111097
2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 22006550
2-methyl-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoic acid
CID 119237016
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 22626886
2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
CID 70242343

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 67696619) is 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ncc[nH]2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid?
The InChIKey is JWJMMSMYLMGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c26-20(16-9-6-15(7-10-16)8-11-19-22-12-13-23-19)24-14-18(21(27)28)25-31(29,30)17-4-2-1-3-5-17/h1-7,9-10,12-13,18,25H,8,11,14H2,(H,22,23)(H,24,26)(H,27,28).
What are the key properties of 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 442.50 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67696619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).