2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid

C12H20N4O4S — CID 62311267

IUPAC2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1nc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)cn1C
InChIInChI=1S/C12H20N4O4S/c1-9(12(17)18)15-4-6-16(7-5-15)21(19,20)11-8-14(3)10(2)13-11/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyQLYQRRNSJBLWOE-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.49
Rot. Bonds4

About 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid

2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 62311267) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID62311267
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1nc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)cn1C
InChIInChI=1S/C12H20N4O4S/c1-9(12(17)18)15-4-6-16(7-5-15)21(19,20)11-8-14(3)10(2)13-11/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyQLYQRRNSJBLWOE-UHFFFAOYSA-N
XLogP-0.49
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341210
(2R)-2-amino-1-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 120873149
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
CID 63340970
3-amino-1-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 120873146
4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
CID 106839595
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105659
6-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]pyridine-2-carboxylic acid
CID 122054419
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 129414986
1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
N-(1-amino-1-oxopropan-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 49320695
(S)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethanol
CID 97239217
5-(1,2-dimethylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 121170841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid (CID 62311267) is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid is Cc1nc(S(=O)(=O)N2CCN(C(C)C(=O)O)CC2)cn1C.
What is the InChIKey of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is QLYQRRNSJBLWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-9(12(17)18)15-4-6-16(7-5-15)21(19,20)11-8-14(3)10(2)13-11/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid?
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).