(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene

C20H23NO2S — CID 11221529

IUPAC(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C=C3C2)cc1
InChIInChI=1S/C20H23NO2S/c1-13-2-6-18(7-3-13)24(22,23)21-11-16-9-19-14-4-5-15(8-14)20(19)10-17(16)12-21/h2-3,6-7,9-10,14-15,19-20H,4-5,8,11-12H2,1H3/t14-,15+,19+,20-
InChIKeyDEDIMFLWLGBKTH-FYXYJPLOSA-N
MW341.48 g/mol
LogP3.53
Rot. Bonds2

About (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene

(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene (PubChem CID 11221529) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene.

Molecular Properties

Compound Name(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
PubChem CID11221529
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
SMILESCc1ccc(S(=O)(=O)N2CC3=C[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C=C3C2)cc1
InChIInChI=1S/C20H23NO2S/c1-13-2-6-18(7-3-13)24(22,23)21-11-16-9-19-14-4-5-15(8-14)20(19)10-17(16)12-21/h2-3,6-7,9-10,14-15,19-20H,4-5,8,11-12H2,1H3/t14-,15+,19+,20-
InChIKeyDEDIMFLWLGBKTH-FYXYJPLOSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
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(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
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3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
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CID 119962425
6-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrooxepino[3,4-c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene?
The IUPAC name of (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene (CID 11221529) is (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene.
What is the SMILES notation for (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene?
The canonical SMILES for (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene is Cc1ccc(S(=O)(=O)N2CC3=C[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C=C3C2)cc1.
What is the InChIKey of (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene?
The InChIKey is DEDIMFLWLGBKTH-FYXYJPLOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-13-2-6-18(7-3-13)24(22,23)21-11-16-9-19-14-4-5-15(8-14)20(19)10-17(16)12-21/h2-3,6-7,9-10,14-15,19-20H,4-5,8,11-12H2,1H3/t14-,15+,19+,20-.
What are the key properties of (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene?
(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene has a molecular weight of 341.48 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene is sourced from PubChem (CID 11221529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).