(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C18H27N3O3S — CID 133119782

IUPAC(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C18H27N3O3S/c1-19(2)25(23,24)20-12-16-8-10-17(14-20)21(13-16)18(22)11-9-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyIEJUXLSQRLCCDD-SJORKVTESA-N
MW365.50 g/mol
LogP1.35
Rot. Bonds5

About (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133119782) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133119782
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C18H27N3O3S/c1-19(2)25(23,24)20-12-16-8-10-17(14-20)21(13-16)18(22)11-9-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyIEJUXLSQRLCCDD-SJORKVTESA-N
XLogP1.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide with MolForge

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Related Compounds

(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72874417
(1S,5S)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133138771
(1R,5R)-N,N-dimethyl-6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72898390
(1S,5S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119317
(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133124473
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289
(1R,5R)-N,N-dimethyl-6-[3-(tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70721224
N,N-dimethyl-4-(3-phenylpropanoyl)piperazine-1-sulfonamide
CID 32502208
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
(1S,5S)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133118590
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
(1R,5R)-6-(imidazo[1,2-a]pyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70760781

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133119782) is (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1ccccc1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is IEJUXLSQRLCCDD-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-19(2)25(23,24)20-12-16-8-10-17(14-20)21(13-16)18(22)11-9-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 365.50 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133119782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).