(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol

C17H23NO3S — CID 10980184

IUPAC(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2[C@H]2[C@@H](C)[C@@]2(O)C3)cc1
InChIInChI=1S/C17H23NO3S/c1-11-6-8-14(9-7-11)22(20,21)18-13-4-3-5-15(18)16-12(2)17(16,19)10-13/h6-9,12-13,15-16,19H,3-5,10H2,1-2H3/t12-,13+,15-,16-,17+/m1/s1
InChIKeyYTIHTZUBCCAWIB-IEHFGQBSSA-N
MW321.44 g/mol
LogP2.31
Rot. Bonds2

About (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol

(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol (PubChem CID 10980184) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
PubChem CID10980184
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2[C@H]2[C@@H](C)[C@@]2(O)C3)cc1
InChIInChI=1S/C17H23NO3S/c1-11-6-8-14(9-7-11)22(20,21)18-13-4-3-5-15(18)16-12(2)17(16,19)10-13/h6-9,12-13,15-16,19H,3-5,10H2,1-2H3/t12-,13+,15-,16-,17+/m1/s1
InChIKeyYTIHTZUBCCAWIB-IEHFGQBSSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol?
The IUPAC name of (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol (CID 10980184) is (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol.
What is the SMILES notation for (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol?
The canonical SMILES for (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol is Cc1ccc(S(=O)(=O)N2[C@H]3CCC[C@@H]2[C@H]2[C@@H](C)[C@@]2(O)C3)cc1.
What is the InChIKey of (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol?
The InChIKey is YTIHTZUBCCAWIB-IEHFGQBSSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-6-8-14(9-7-11)22(20,21)18-13-4-3-5-15(18)16-12(2)17(16,19)10-13/h6-9,12-13,15-16,19H,3-5,10H2,1-2H3/t12-,13+,15-,16-,17+/m1/s1.
What are the key properties of (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol?
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol has a molecular weight of 321.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol is sourced from PubChem (CID 10980184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).