(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene

C22H29NO3S — CID 102112620

IUPAC(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C3C(=C4CCC[C@H]4O[C@@H]3C(C)(C)C)C2)cc1
InChIInChI=1S/C22H29NO3S/c1-15-8-10-16(11-9-15)27(24,25)23-13-12-18-19(14-23)17-6-5-7-20(17)26-21(18)22(2,3)4/h8-12,20-21H,5-7,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKeyKCGFKOMNFYLDTA-RTWAWAEBSA-N
MW387.55 g/mol
LogP4.22
Rot. Bonds2

About (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene

(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene (PubChem CID 102112620) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene.

Molecular Properties

Compound Name(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene
PubChem CID102112620
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene
SMILESCc1ccc(S(=O)(=O)N2CC=C3C(=C4CCC[C@H]4O[C@@H]3C(C)(C)C)C2)cc1
InChIInChI=1S/C22H29NO3S/c1-15-8-10-16(11-9-15)27(24,25)23-13-12-18-19(14-23)17-6-5-7-20(17)26-21(18)22(2,3)4/h8-12,20-21H,5-7,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKeyKCGFKOMNFYLDTA-RTWAWAEBSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
trimethyl-[(1S,2S)-2-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopropyl]silane
CID 101388735
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
(1S,2S)-4,9,14-tris-(4-methylphenyl)sulfonyl-4,9,14-triazatetracyclo[10.4.0.02,6.07,11]hexadeca-6,11-diene
CID 102258481

Frequently Asked Questions

What is the IUPAC name of (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene?
The IUPAC name of (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene (CID 102112620) is (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene.
What is the SMILES notation for (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene?
The canonical SMILES for (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene is Cc1ccc(S(=O)(=O)N2CC=C3C(=C4CCC[C@H]4O[C@@H]3C(C)(C)C)C2)cc1.
What is the InChIKey of (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene?
The InChIKey is KCGFKOMNFYLDTA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-15-8-10-16(11-9-15)27(24,25)23-13-12-18-19(14-23)17-6-5-7-20(17)26-21(18)22(2,3)4/h8-12,20-21H,5-7,13-14H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene?
(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene has a molecular weight of 387.55 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene is sourced from PubChem (CID 102112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).