(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide

C13H18N2O5S2 — CID 11974399

IUPAC(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2NS(=O)(=O)OC3)cc1
InChIInChI=1S/C13H18N2O5S2/c1-10-5-7-12(8-6-10)21(16,17)15-11-3-2-4-13(15)14-22(18,19)20-9-11/h5-8,11,13-14H,2-4,9H2,1H3/t11-,13+/m0/s1
InChIKeyBSHBIPHVFPFAQI-WCQYABFASA-N
MW346.43 g/mol
LogP0.73
Rot. Bonds2

About (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide

(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide (PubChem CID 11974399) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide.

Molecular Properties

Compound Name(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide
PubChem CID11974399
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2NS(=O)(=O)OC3)cc1
InChIInChI=1S/C13H18N2O5S2/c1-10-5-7-12(8-6-10)21(16,17)15-11-3-2-4-13(15)14-22(18,19)20-9-11/h5-8,11,13-14H,2-4,9H2,1H3/t11-,13+/m0/s1
InChIKeyBSHBIPHVFPFAQI-WCQYABFASA-N
XLogP0.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide 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

(1S,9S)-14-(4-methylphenyl)sulfonyl-11-oxa-12λ6-thia-13,14-diazatricyclo[7.4.1.02,7]tetradeca-2,4,6-triene 12,12-dioxide
CID 177469971
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide?
The IUPAC name of (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide (CID 11974399) is (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide.
What is the SMILES notation for (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide?
The canonical SMILES for (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide is Cc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2NS(=O)(=O)OC3)cc1.
What is the InChIKey of (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide?
The InChIKey is BSHBIPHVFPFAQI-WCQYABFASA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-10-5-7-12(8-6-10)21(16,17)15-11-3-2-4-13(15)14-22(18,19)20-9-11/h5-8,11,13-14H,2-4,9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide?
(1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide has a molecular weight of 346.43 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-10-(4-methylphenyl)sulfonyl-4-oxa-3λ6-thia-2,10-diazabicyclo[4.3.1]decane 3,3-dioxide is sourced from PubChem (CID 11974399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).