3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid

C8H13N3O4S — CID 79373798

IUPAC3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCn1cnc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C8H13N3O4S/c1-2-11-5-7(9-6-11)16(14,15)10-4-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyLRZIDJIGQZTHGD-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.34
Rot. Bonds6

About 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid

3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 79373798) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID79373798
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCn1cnc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C8H13N3O4S/c1-2-11-5-7(9-6-11)16(14,15)10-4-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyLRZIDJIGQZTHGD-UHFFFAOYSA-N
XLogP-0.34
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
2-[[2-[(1-ethylimidazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 79373274
methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate
CID 79373929
4-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 81066185
N-(4-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 106846497
N-(5-aminopentyl)-1-ethylimidazole-4-sulfonamide
CID 79373974
1-ethyl-N-pent-3-ynylimidazole-4-sulfonamide
CID 116645236
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 79373407
1-ethyl-N-phenacylimidazole-4-sulfonamide
CID 79373290
N-(2-azidoethyl)-1-ethylimidazole-4-sulfonamide
CID 79373404
1-ethyl-N-(2-hydroxy-2-phenylethyl)imidazole-4-sulfonamide
CID 79373825
1-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]imidazole-4-sulfonamide
CID 79372698

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid (CID 79373798) is 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid is CCn1cnc(S(=O)(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is LRZIDJIGQZTHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-2-11-5-7(9-6-11)16(14,15)10-4-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid?
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 79373798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).