4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide

C14H18N4O4S2 — CID 72872447

IUPAC4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H18N4O4S2/c1-2-13-16-14(10-3-5-12(6-4-10)24(15,21)22)18(17-13)11-7-8-23(19,20)9-11/h3-6,11H,2,7-9H2,1H3,(H2,15,21,22)
InChIKeyDFLOSQXDPAOXGT-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.51
Rot. Bonds4

About 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide

4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 72872447) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID72872447
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H18N4O4S2/c1-2-13-16-14(10-3-5-12(6-4-10)24(15,21)22)18(17-13)11-7-8-23(19,20)9-11/h3-6,11H,2,7-9H2,1H3,(H2,15,21,22)
InChIKeyDFLOSQXDPAOXGT-UHFFFAOYSA-N
XLogP0.51
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
CID 42175110
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-sulfamoylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378322
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 136696884
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519686
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-3-carboxamide
CID 121035457
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 162630320
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 72872447) is 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide is CCc1nc(-c2ccc(S(N)(=O)=O)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is DFLOSQXDPAOXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-2-13-16-14(10-3-5-12(6-4-10)24(15,21)22)18(17-13)11-7-8-23(19,20)9-11/h3-6,11H,2,7-9H2,1H3,(H2,15,21,22).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 370.46 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 72872447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).