Taurolidine

C7H16N4O4S2CAS 19388-87-5284.35 g/mol

Open in Covalent MOL file
OSONNSOONHNH
SulfonamideTertiary amine

Properties

Molecular formula
C7H16N4O4S2
Molar mass
284.35 g/mol
Exact mass
284.0613 Da
Melting point
156 °C
logP
-2.67Crippen estimate
Polar surface area
98.8 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
19388-87-5
SMILES
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey
AJKIRUJIDFJUKJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.70 (br t, J = 5.0 Hz, 2H), 4.57 (d, J = 5.0 Hz, 4H), 3.30 (t, J = 7.0 Hz, 4H), 3.04 (s, 2H), 2.75 (t, J = 7.0 Hz, 4H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 77.0, 75.6, 53.3, 28.7.
[M + H]+
[M + H]+ Calcd for C7H17N4O4S2 285.0686
[M + Na]+
[M + Na]+ Calcd for C7H16N4NaO4S2 307.0505
[M − H]−
[M − H]− Calcd for C7H15N4O4S2 283.0540
Elemental analysis
Anal. Calcd for C7H16N4O4S2: C, 29.57; H, 5.67; N, 19.70; S, 22.55.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 2H-1,2,4-Thiadiazine, 4,4′-methylenebis[tetrahydro-, 1,1,1′,1′-tetraoxide
  • Taurolin
  • 4,4′-Methylenebis(perhydro-1,2,4-thiadiazin 1,1-dioxide)
  • Tauroline
  • T 7329

Work with Taurolidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Taurultam38668-01-839 % similar PIPES5625-37-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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