(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

C23H19ClN2O4S — CID 51423272

IUPAC(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
SMILESO=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C23H19ClN2O4S/c24-21-18(31-17-8-4-3-7-16(17)26(29)30)11-14-20(21)19-13-6-2-1-5-12(13)9-10-15(19)25-22(14)23(27)28/h1-10,14,18,20-22,25H,11H2,(H,27,28)/t14-,18-,20-,21-,22+/m0/s1
InChIKeyRWKZLLKUCHKAOS-DUFDLUDNSA-N
MW454.94 g/mol
LogP5.50
Rot. Bonds4

About (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

(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 (PubChem CID 51423272) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51423272
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name(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
SMILESO=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C23H19ClN2O4S/c24-21-18(31-17-8-4-3-7-16(17)26(29)30)11-14-20(21)19-13-6-2-1-5-12(13)9-10-15(19)25-22(14)23(27)28/h1-10,14,18,20-22,25H,11H2,(H,27,28)/t14-,18-,20-,21-,22+/m0/s1
InChIKeyRWKZLLKUCHKAOS-DUFDLUDNSA-N
XLogP5.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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 with MolForge

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Related Compounds

(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
(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
(1S,2R,3aR,4S,9bS)-1-chloro-8-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6550195
1-chloro-2-(2-nitrophenyl)sulfanyl-8-phenoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5192983
(1R,2S,3aR,4S,9bR)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449086
(1S,2S,3aR,4S,9bS)-1,6-dichloro-7-methyl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 129449087
1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 5115417
(1R,2S,3aR,4R,9bS)-8-acetyl-1-chloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
CID 11917926
(1S,2R,3aR,4R,9bR)-1-chloro-8-[(2R)-2-methylpiperidine-1-carbonyl]-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
CID 100879078
1-[(1S,2R,3aR,4S,9bR)-1-chloro-4-naphthalen-1-yl-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone
CID 100876668
(1R,2S,3aS,4R,9bS)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51420197
(1S,2S,3aR,4S,9bR)-1-chloro-4-methyl-9-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid
CID 124766467

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@H]2[C@@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RWKZLLKUCHKAOS-DUFDLUDNSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c24-21-18(31-17-8-4-3-7-16(17)26(29)30)11-14-20(21)19-13-6-2-1-5-12(13)9-10-15(19)25-22(14)23(27)28/h1-10,14,18,20-22,25H,11H2,(H,27,28)/t14-,18-,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.94 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51423272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).