N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide

C25H34N4O3S — CID 110075355

IUPACN-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)cc1
InChIInChI=1S/C25H34N4O3S/c1-26-33(31,32)23-12-7-19(8-13-23)9-14-25(30)29-17-20-5-3-4-6-24(20)27-16-15-21-10-11-22(18-29)28(21)2/h3-8,12-13,21-22,26-27H,9-11,14-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyHYLGNFLVJLHVCO-FCHUYYIVSA-N
MW470.64 g/mol
LogP2.83
Rot. Bonds5

About N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide

N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 110075355) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID110075355
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)cc1
InChIInChI=1S/C25H34N4O3S/c1-26-33(31,32)23-12-7-19(8-13-23)9-14-25(30)29-17-20-5-3-4-6-24(20)27-16-15-21-10-11-22(18-29)28(21)2/h3-8,12-13,21-22,26-27H,9-11,14-18H2,1-2H3/t21-,22+/m0/s1
InChIKeyHYLGNFLVJLHVCO-FCHUYYIVSA-N
XLogP2.83
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)propan-1-one
CID 110069255
N-methyl-4-[3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]benzenesulfonamide
CID 70730426
N-methyl-4-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]benzenesulfonamide
CID 91786157
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
CID 110066122
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
4-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119520096
N,1-dimethyl-4-[3-[4-(methylsulfamoyl)phenyl]propanoyl]piperazine-2-carboxamide
CID 110085958
N-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119417766

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide (CID 110075355) is N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3C)cc1.
What is the InChIKey of N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is HYLGNFLVJLHVCO-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-26-33(31,32)23-12-7-19(8-13-23)9-14-25(30)29-17-20-5-3-4-6-24(20)27-16-15-21-10-11-22(18-29)28(21)2/h3-8,12-13,21-22,26-27H,9-11,14-18H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide?
N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 110075355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).