(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide

C27H25N3O4S — CID 139122251

IUPAC(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C[C@H]3[C@@H]4N(C(=O)[C@@H](c5ccccc5)N24)c2ccccc2[C@@]3(C)O)cc1
InChIInChI=1S/C27H25N3O4S/c1-17-12-14-19(15-13-17)35(33,34)28-23-16-21-25-29(22-11-7-6-10-20(22)27(21,2)32)26(31)24(30(23)25)18-8-4-3-5-9-18/h3-15,21,24-25,32H,16H2,1-2H3/b28-23+/t21-,24+,25+,27+/m0/s1
InChIKeyWLLZGLIEFLKXTE-HLCIGZJDSA-N
MW487.58 g/mol
LogP3.74
Rot. Bonds3

About (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide (PubChem CID 139122251) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide
PubChem CID139122251
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2\C[C@H]3[C@@H]4N(C(=O)[C@@H](c5ccccc5)N24)c2ccccc2[C@@]3(C)O)cc1
InChIInChI=1S/C27H25N3O4S/c1-17-12-14-19(15-13-17)35(33,34)28-23-16-21-25-29(22-11-7-6-10-20(22)27(21,2)32)26(31)24(30(23)25)18-8-4-3-5-9-18/h3-15,21,24-25,32H,16H2,1-2H3/b28-23+/t21-,24+,25+,27+/m0/s1
InChIKeyWLLZGLIEFLKXTE-HLCIGZJDSA-N
XLogP3.74
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide (CID 139122251) is (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2\C[C@H]3[C@@H]4N(C(=O)[C@@H](c5ccccc5)N24)c2ccccc2[C@@]3(C)O)cc1.
What is the InChIKey of (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is WLLZGLIEFLKXTE-HLCIGZJDSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-12-14-19(15-13-17)35(33,34)28-23-16-21-25-29(22-11-7-6-10-20(22)27(21,2)32)26(31)24(30(23)25)18-8-4-3-5-9-18/h3-15,21,24-25,32H,16H2,1-2H3/b28-23+/t21-,24+,25+,27+/m0/s1.
What are the key properties of (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 487.58 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(8S,9S,13R,15S)-8-hydroxy-8-methyl-14-oxo-13-phenyl-1,12-diazatetracyclo[7.5.1.02,7.012,15]pentadeca-2,4,6-trien-11-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139122251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).