(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

C17H23NO3S2 — CID 11727932

IUPAC(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCc1ccc([S@@](=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C17H23NO3S2/c1-12-4-6-14(7-5-12)22(19)18-15-10-13-8-9-17(15,16(13,2)3)11-23(18,20)21/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-,22-/m1/s1
InChIKeyKOSWKEHGRFHJEO-DKNRHBQSSA-N
MW353.51 g/mol
LogP2.86
Rot. Bonds2

About (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (PubChem CID 11727932) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
PubChem CID11727932
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
SMILESCc1ccc([S@@](=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1
InChIInChI=1S/C17H23NO3S2/c1-12-4-6-14(7-5-12)22(19)18-15-10-13-8-9-17(15,16(13,2)3)11-23(18,20)21/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-,22-/m1/s1
InChIKeyKOSWKEHGRFHJEO-DKNRHBQSSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide (CID 11727932) is (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is Cc1ccc([S@@](=O)N2[C@@H]3C[C@H]4CC[C@]3(CS2(=O)=O)C4(C)C)cc1.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
The InChIKey is KOSWKEHGRFHJEO-DKNRHBQSSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-12-4-6-14(7-5-12)22(19)18-15-10-13-8-9-17(15,16(13,2)3)11-23(18,20)21/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-,22-/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide?
(1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide has a molecular weight of 353.51 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-4-[(R)-(4-methylphenyl)sulfinyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide is sourced from PubChem (CID 11727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).