(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene

C20H17NO3S — CID 102127651

IUPAC(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C[C@@H]2C=C[C@H]3O2)cc1
InChIInChI=1S/C20H17NO3S/c1-13-6-9-15(10-7-13)25(22,23)21-18-5-3-2-4-16(18)17-12-14-8-11-19(24-14)20(17)21/h2-11,14,19H,12H2,1H3/t14-,19+/m0/s1
InChIKeyOGUUODNWDLUIRO-IFXJQAMLSA-N
MW351.43 g/mol
LogP3.74
Rot. Bonds2

About (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene

(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene (PubChem CID 102127651) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene.

Molecular Properties

Compound Name(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
PubChem CID102127651
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C[C@@H]2C=C[C@H]3O2)cc1
InChIInChI=1S/C20H17NO3S/c1-13-6-9-15(10-7-13)25(22,23)21-18-5-3-2-4-16(18)17-12-14-8-11-19(24-14)20(17)21/h2-11,14,19H,12H2,1H3/t14-,19+/m0/s1
InChIKeyOGUUODNWDLUIRO-IFXJQAMLSA-N
XLogP3.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
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
2-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600980
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene?
The IUPAC name of (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene (CID 102127651) is (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene.
What is the SMILES notation for (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene?
The canonical SMILES for (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)C[C@@H]2C=C[C@H]3O2)cc1.
What is the InChIKey of (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene?
The InChIKey is OGUUODNWDLUIRO-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-6-9-15(10-7-13)25(22,23)21-18-5-3-2-4-16(18)17-12-14-8-11-19(24-14)20(17)21/h2-11,14,19H,12H2,1H3/t14-,19+/m0/s1.
What are the key properties of (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene?
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene has a molecular weight of 351.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene is sourced from PubChem (CID 102127651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).