4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

C28H30N4O4S — CID 25044789

IUPAC4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cn(C)c4ccccc34)C2)cc1
InChIInChI=1S/C28H30N4O4S/c1-30-16-21(24-5-3-4-6-27(24)30)18-31-14-19-13-20(17-31)26-12-11-25(28(33)32(26)15-19)29-37(34,35)23-9-7-22(36-2)8-10-23/h3-12,16,19-20,29H,13-15,17-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyWJJXMXYDNWGKTJ-VQTJNVASSA-N
MW518.64 g/mol
LogP3.77
Rot. Bonds6

About 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide

4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (PubChem CID 25044789) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
PubChem CID25044789
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cn(C)c4ccccc34)C2)cc1
InChIInChI=1S/C28H30N4O4S/c1-30-16-21(24-5-3-4-6-27(24)30)18-31-14-19-13-20(17-31)26-12-11-25(28(33)32(26)15-19)29-37(34,35)23-9-7-22(36-2)8-10-23/h3-12,16,19-20,29H,13-15,17-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyWJJXMXYDNWGKTJ-VQTJNVASSA-N
XLogP3.77
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide (CID 25044789) is 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cn(C)c4ccccc34)C2)cc1.
What is the InChIKey of 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
The InChIKey is WJJXMXYDNWGKTJ-VQTJNVASSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-30-16-21(24-5-3-4-6-27(24)30)18-31-14-19-13-20(17-31)26-12-11-25(28(33)32(26)15-19)29-37(34,35)23-9-7-22(36-2)8-10-23/h3-12,16,19-20,29H,13-15,17-18H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide?
4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,9S)-11-[(1-methylindol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide is sourced from PubChem (CID 25044789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).