(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol

C18H22N2O4S — CID 3013773

IUPAC(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2ccccc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-17-13-19(11-15-7-3-1-4-8-15)25(23,24)20(14-18(17)22)12-16-9-5-2-6-10-16/h1-10,17-18,21-22H,11-14H2/t17-,18-/m0/s1
InChIKeyAQKOXEKDIVRSLO-ROUUACIJSA-N
MW362.45 g/mol
LogP0.97
Rot. Bonds4

About (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol

(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol (PubChem CID 3013773) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
PubChem CID3013773
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
SMILESO=S1(=O)N(Cc2ccccc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C18H22N2O4S/c21-17-13-19(11-15-7-3-1-4-8-15)25(23,24)20(14-18(17)22)12-16-9-5-2-6-10-16/h1-10,17-18,21-22H,11-14H2/t17-,18-/m0/s1
InChIKeyAQKOXEKDIVRSLO-ROUUACIJSA-N
XLogP0.97
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol?
The IUPAC name of (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol (CID 3013773) is (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol.
What is the SMILES notation for (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol?
The canonical SMILES for (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol is O=S1(=O)N(Cc2ccccc2)C[C@H](O)[C@@H](O)CN1Cc1ccccc1.
What is the InChIKey of (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol?
The InChIKey is AQKOXEKDIVRSLO-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22N2O4S/c21-17-13-19(11-15-7-3-1-4-8-15)25(23,24)20(14-18(17)22)12-16-9-5-2-6-10-16/h1-10,17-18,21-22H,11-14H2/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol?
(4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol has a molecular weight of 362.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,7-dibenzyl-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol is sourced from PubChem (CID 3013773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).