(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

C28H22ClN3O4S — CID 11874924

IUPAC(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@@H]32)cc1
InChIInChI=1S/C28H22ClN3O4S/c29-27-24(37-23-8-4-3-7-22(23)32(35)36)15-20-26(27)25-19-6-2-1-5-16(19)11-14-21(25)30-28(20)17-9-12-18(13-10-17)31(33)34/h1-14,20,24,26-28,30H,15H2/t20-,24-,26+,27-,28-/m0/s1
InChIKeyGUTBZWPDHFRXQM-ULDNNVLMSA-N
MW532.02 g/mol
LogP7.69
Rot. Bonds5

About (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (PubChem CID 11874924) has the molecular formula C28H22ClN3O4S and a molecular weight of 532.02 g/mol. Its IUPAC name is (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
PubChem CID11874924
Molecular FormulaC28H22ClN3O4S
Molecular Weight532.02 g/mol
Exact Mass531.10
IUPAC Name(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
SMILESO=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@@H]32)cc1
InChIInChI=1S/C28H22ClN3O4S/c29-27-24(37-23-8-4-3-7-22(23)32(35)36)15-20-26(27)25-19-6-2-1-5-16(19)11-14-21(25)30-28(20)17-9-12-18(13-10-17)31(33)34/h1-14,20,24,26-28,30H,15H2/t20-,24-,26+,27-,28-/m0/s1
InChIKeyGUTBZWPDHFRXQM-ULDNNVLMSA-N
XLogP7.69
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene with MolForge

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Related Compounds

(12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
CID 124767289
(12R,13S,15S,16R,17S)-16-chloro-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene-12-carboxylic acid
CID 51423272
(1S,2R,3aS,4S,9bR)-1-chloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 100878634
(1S,2S,3aS,4R,9bR)-1-chloro-9-nitro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 11947508
1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3120381
(1S,2S,3aR,4R,9bR)-1,6,8-trichloro-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98052958
(1R,2R,3aS,4R,9bR)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 98174057
1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3121356
(1S,2S,3aS,4R,9bR)-1,8-dichloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 51451332
(1S,2R,3aR,4R,9bS)-1-chloro-8-iodo-6-methyl-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 99649657
1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 3115073
(1S,2R,3aR,4S,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylic acid
CID 98172829

Frequently Asked Questions

What is the IUPAC name of (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The IUPAC name of (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (CID 11874924) is (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is O=[N+]([O-])c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3[C@@H](Cl)[C@@H](Sc4ccccc4[N+](=O)[O-])C[C@@H]32)cc1.
What is the InChIKey of (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The InChIKey is GUTBZWPDHFRXQM-ULDNNVLMSA-N. The full InChI is InChI=1S/C28H22ClN3O4S/c29-27-24(37-23-8-4-3-7-22(23)32(35)36)15-20-26(27)25-19-6-2-1-5-16(19)11-14-21(25)30-28(20)17-9-12-18(13-10-17)31(33)34/h1-14,20,24,26-28,30H,15H2/t20-,24-,26+,27-,28-/m0/s1.
What are the key properties of (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
(12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene has a molecular weight of 532.02 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S,15S,16R,17R)-16-chloro-12-(4-nitrophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 11874924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).