2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid

C12H21N3O6S2 — CID 154920970

IUPAC2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid
SMILESO=CO.O=S1(=O)CCC(CCS(=O)(=O)NCCc2cnc[nH]2)C1
InChIInChI=1S/C11H19N3O4S2.CH2O2/c15-19(16)5-2-10(8-19)3-6-20(17,18)14-4-1-11-7-12-9-13-11;2-1-3/h7,9-10,14H,1-6,8H2,(H,12,13);1H,(H,2,3)
InChIKeyGBXNRSBRXMQNHR-UHFFFAOYSA-N
MW367.45 g/mol
LogP-0.60
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid

2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid (PubChem CID 154920970) has the molecular formula C12H21N3O6S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid
PubChem CID154920970
Molecular FormulaC12H21N3O6S2
Molecular Weight367.45 g/mol
Exact Mass367.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid
SMILESO=CO.O=S1(=O)CCC(CCS(=O)(=O)NCCc2cnc[nH]2)C1
InChIInChI=1S/C11H19N3O4S2.CH2O2/c15-19(16)5-2-10(8-19)3-6-20(17,18)14-4-1-11-7-12-9-13-11;2-1-3/h7,9-10,14H,1-6,8H2,(H,12,13);1H,(H,2,3)
InChIKeyGBXNRSBRXMQNHR-UHFFFAOYSA-N
XLogP-0.60
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid with MolForge

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-1,1-dioxothian-4-amine
CID 65231063
3-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]propane-1-sulfonamide
CID 106066548
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]butane-1-sulfonamide
CID 116816269
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
CID 65231275
N-[2-(1H-imidazol-5-yl)ethyl]prop-2-ene-1-sulfonamide
CID 79673996
2-(2-aminophenoxy)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide
CID 65230784
1-(2-cyanophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]methanesulfonamide
CID 65231409
1-(2-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]methanesulfonamide
CID 110603018
N-(1,1-dioxothiolan-3-yl)-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 110684094
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143
N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-1H-imidazole-5-sulfonamide
CID 65231692
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 62131099

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid (CID 154920970) is 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid is O=CO.O=S1(=O)CCC(CCS(=O)(=O)NCCc2cnc[nH]2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid?
The InChIKey is GBXNRSBRXMQNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2.CH2O2/c15-19(16)5-2-10(8-19)3-6-20(17,18)14-4-1-11-7-12-9-13-11;2-1-3/h7,9-10,14H,1-6,8H2,(H,12,13);1H,(H,2,3).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid?
2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid has a molecular weight of 367.45 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanesulfonamide;formic acid is sourced from PubChem (CID 154920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).