(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C34H27ClN6O5S — CID 97354244

IUPAC(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21
InChIInChI=1S/C34H27ClN6O5S/c1-19(2)21-8-13-24(14-9-21)47(45,46)25-15-11-23(12-16-25)40-32-30(20(3)38-40)31(22-10-17-26(35)29(18-22)41(43)44)39-28-7-5-4-6-27(28)36-34(42)33(39)37-32/h4-19,31H,1-3H3,(H,36,42)/t31-/m1/s1
InChIKeyBRAWBYXCSATLIO-WJOKGBTCSA-N
MW667.15 g/mol
LogP7.29
Rot. Bonds6

About (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 97354244) has the molecular formula C34H27ClN6O5S and a molecular weight of 667.15 g/mol. Its IUPAC name is (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

Compound Name(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
PubChem CID97354244
Molecular FormulaC34H27ClN6O5S
Molecular Weight667.15 g/mol
Exact Mass666.15
IUPAC Name(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
SMILESCc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21
InChIInChI=1S/C34H27ClN6O5S/c1-19(2)21-8-13-24(14-9-21)47(45,46)25-15-11-23(12-16-25)40-32-30(20(3)38-40)31(22-10-17-26(35)29(18-22)41(43)44)39-28-7-5-4-6-27(28)36-34(42)33(39)37-32/h4-19,31H,1-3H3,(H,36,42)/t31-/m1/s1
InChIKeyBRAWBYXCSATLIO-WJOKGBTCSA-N
XLogP7.29
TPSA139.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.15
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The IUPAC name of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 97354244) is (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.
What is the SMILES notation for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The canonical SMILES for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is Cc1nn(-c2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)c2c1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)N1C(=N2)C(=O)Nc2ccccc21.
What is the InChIKey of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
The InChIKey is BRAWBYXCSATLIO-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H27ClN6O5S/c1-19(2)21-8-13-24(14-9-21)47(45,46)25-15-11-23(12-16-25)40-32-30(20(3)38-40)31(22-10-17-26(35)29(18-22)41(43)44)39-28-7-5-4-6-27(28)36-34(42)33(39)37-32/h4-19,31H,1-3H3,(H,36,42)/t31-/m1/s1.
What are the key properties of (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?
(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 667.15 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 97354244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).