(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one

C22H21NO3S — CID 162413828

IUPAC(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@@H]2C[C@@H](CCC2=O)C3)cc1
InChIInChI=1S/C22H21NO3S/c1-14-6-9-16(10-7-14)27(25,26)23-19-5-3-2-4-17(19)22-18-12-15(13-20(22)23)8-11-21(18)24/h2-7,9-10,15,18H,8,11-13H2,1H3/t15-,18-/m1/s1
InChIKeySCDGPJOTWSLSAG-CRAIPNDOSA-N
MW379.48 g/mol
LogP4.20
Rot. Bonds2

About (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one

(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one (PubChem CID 162413828) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one.

Molecular Properties

Compound Name(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
PubChem CID162413828
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@@H]2C[C@@H](CCC2=O)C3)cc1
InChIInChI=1S/C22H21NO3S/c1-14-6-9-16(10-7-14)27(25,26)23-19-5-3-2-4-17(19)22-18-12-15(13-20(22)23)8-11-21(18)24/h2-7,9-10,15,18H,8,11-13H2,1H3/t15-,18-/m1/s1
InChIKeySCDGPJOTWSLSAG-CRAIPNDOSA-N
XLogP4.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one with MolForge

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Related Compounds

4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
(4aR,11cR)-3,4a-dimethyl-7-(4-methylphenyl)sulfonyl-6,11c-dihydro-1H-chromeno[3,4-b]indol-2-one
CID 164682880
2-[5-methyl-1-(4-methylphenyl)sulfonyl-2-phenylindol-4-yl]cyclopentan-1-one
CID 102141822
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
CID 139095266
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
2-[9-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydro-1H-carbazol-3-yl]acetonitrile
CID 139233286
4-[3-cyclohexyl-1-(4-methylphenyl)sulfonylindol-2-yl]butan-2-one
CID 73058213
7-(4-methylphenyl)sulfonyl-5,6-dihydrobenzo[c]carbazole-1,4-dione
CID 132577368
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The IUPAC name of (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one (CID 162413828) is (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one.
What is the SMILES notation for (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The canonical SMILES for (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)[C@@H]2C[C@@H](CCC2=O)C3)cc1.
What is the InChIKey of (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
The InChIKey is SCDGPJOTWSLSAG-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-14-6-9-16(10-7-14)27(25,26)23-19-5-3-2-4-17(19)22-18-12-15(13-20(22)23)8-11-21(18)24/h2-7,9-10,15,18H,8,11-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one?
(1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one has a molecular weight of 379.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-9-(4-methylphenyl)sulfonyl-9-azatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-15-one is sourced from PubChem (CID 162413828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).