5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide

C16H23N3O3S — CID 129432536

IUPAC5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(N2CC[C@H]3CC[C@@H](C2)N3C)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H23N3O3S/c1-11(20)12-3-6-15(16(9-12)23(17,21)22)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H2,17,21,22)/t13-,14+/m1/s1
InChIKeyDWOKOFMMCKRKAZ-KGLIPLIRSA-N
MW337.45 g/mol
LogP1.21
Rot. Bonds3

About 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide

5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide (PubChem CID 129432536) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
PubChem CID129432536
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(N2CC[C@H]3CC[C@@H](C2)N3C)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H23N3O3S/c1-11(20)12-3-6-15(16(9-12)23(17,21)22)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H2,17,21,22)/t13-,14+/m1/s1
InChIKeyDWOKOFMMCKRKAZ-KGLIPLIRSA-N
XLogP1.21
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170793
1-[4-bromo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]ethanone
CID 82966587
1-[3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170198
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 79170933
2-bromo-3-fluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzoic acid
CID 107540379
5-iodo-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)aniline
CID 79175056
4-(4-propylpiperazin-1-yl)-3-sulfamoylbenzoic acid
CID 21430463
[3-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]methanol
CID 79174316
4-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 79170479
[5-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)phenyl]methanol
CID 114845724
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide?
The IUPAC name of 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide (CID 129432536) is 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide?
The canonical SMILES for 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide is CC(=O)c1ccc(N2CC[C@H]3CC[C@@H](C2)N3C)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide?
The InChIKey is DWOKOFMMCKRKAZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11(20)12-3-6-15(16(9-12)23(17,21)22)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H2,17,21,22)/t13-,14+/m1/s1.
What are the key properties of 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide?
5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide has a molecular weight of 337.45 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide is sourced from PubChem (CID 129432536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).