N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide

C20H23N3O5S — CID 7051360

IUPACN-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(C)=O)C2)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(24)22-10-14-9-15(12-22)19-8-7-18(20(25)23(19)11-14)21-29(26,27)17-5-3-16(28-2)4-6-17/h3-8,14-15,21H,9-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyUTHAJOFPHUHOQF-LSDHHAIUSA-N
MW417.49 g/mol
LogP1.62
Rot. Bonds4

About N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide

N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide (PubChem CID 7051360) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
PubChem CID7051360
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(C)=O)C2)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(24)22-10-14-9-15(12-22)19-8-7-18(20(25)23(19)11-14)21-29(26,27)17-5-3-16(28-2)4-6-17/h3-8,14-15,21H,9-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyUTHAJOFPHUHOQF-LSDHHAIUSA-N
XLogP1.62
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441677
N-[4-[[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 73132482
N-[4-[[11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 73132494
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441676
1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea
CID 78454195
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 3767258
2-[[11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]amino]-2-oxoacetic acid
CID 78452151
N-[4-[[11-[4-(dimethylamino)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 3426018
(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 11885919
(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7113931
2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid
CID 73133435
N-[4-[[11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 3545172

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide (CID 7051360) is N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(C)=O)C2)cc1.
What is the InChIKey of N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide?
The InChIKey is UTHAJOFPHUHOQF-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13(24)22-10-14-9-15(12-22)19-8-7-18(20(25)23(19)11-14)21-29(26,27)17-5-3-16(28-2)4-6-17/h3-8,14-15,21H,9-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide?
N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 7051360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).