(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C24H21NO4S — CID 11796339

IUPAC(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCc1cccc2c1[C@@H]1c3cccc(C)c3[C@H]2C(S(=O)(=O)c2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C24H21NO4S/c1-14-8-7-13-18-19(14)21-17-12-6-9-15(2)20(17)22(18)24(23(21)25(26)27)30(28,29)16-10-4-3-5-11-16/h3-13,21-24H,1-2H3/t21-,22-,23?,24?/m0/s1
InChIKeyGHOIHQGIQSTGQX-WOLZVPSQSA-N
MW419.50 g/mol
LogP4.38
Rot. Bonds3

About (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 11796339) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID11796339
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESCc1cccc2c1[C@@H]1c3cccc(C)c3[C@H]2C(S(=O)(=O)c2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C24H21NO4S/c1-14-8-7-13-18-19(14)21-17-12-6-9-15(2)20(17)22(18)24(23(21)25(26)27)30(28,29)16-10-4-3-5-11-16/h3-13,21-24H,1-2H3/t21-,22-,23?,24?/m0/s1
InChIKeyGHOIHQGIQSTGQX-WOLZVPSQSA-N
XLogP4.38
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Related Compounds

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CID 10764793
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079
1-methyl-9-(1-methyl-9H-fluoren-9-yl)-9H-fluorene
CID 13306900
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
1,9-dimethyl-9H-fluorene
CID 28227
(1R,2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-indene
CID 134982597
7-(benzenesulfonyl)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 102056354
1,4-dimethyl-9-(4-methylphenyl)sulfonyl-9H-thioxanthene
CID 23739681
(1R)-1-[(1S,2R,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropyl]ethanol
CID 73294051

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 11796339) is (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is Cc1cccc2c1[C@@H]1c3cccc(C)c3[C@H]2C(S(=O)(=O)c2ccccc2)C1[N+](=O)[O-].
What is the InChIKey of (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is GHOIHQGIQSTGQX-WOLZVPSQSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-14-8-7-13-18-19(14)21-17-12-6-9-15(2)20(17)22(18)24(23(21)25(26)27)30(28,29)16-10-4-3-5-11-16/h3-13,21-24H,1-2H3/t21-,22-,23?,24?/m0/s1.
What are the key properties of (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
(1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 419.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-15-(benzenesulfonyl)-3,10-dimethyl-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 11796339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).