(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C18H29N3O2S — CID 133128916

IUPAC(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCCN1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C18H29N3O2S/c1-3-11-20-13-17-9-10-18(20)15-21(14-17)24(22,23)19(2)12-16-7-5-4-6-8-16/h4-8,17-18H,3,9-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyIETNZDZPKLBRJS-ROUUACIJSA-N
MW351.52 g/mol
LogP2.17
Rot. Bonds6

About (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133128916) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133128916
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCCN1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)Cc1ccccc1)C2
InChIInChI=1S/C18H29N3O2S/c1-3-11-20-13-17-9-10-18(20)15-21(14-17)24(22,23)19(2)12-16-7-5-4-6-8-16/h4-8,17-18H,3,9-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyIETNZDZPKLBRJS-ROUUACIJSA-N
XLogP2.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-N-benzyl-N,6-dimethyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70751859
(1R,5R)-N,N-dimethyl-6-(3-phenoxypropyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70785958
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
3-amino-N-benzyl-4-cyclopropyl-N-methylpyrrolidine-1-sulfonamide
CID 156605285
(3R)-3-amino-N-benzyl-N-methylpyrrolidine-1-sulfonamide
CID 115301795
4-(1-aminoethyl)-N-benzyl-N-methylpiperidine-1-sulfonamide
CID 63594648
N,N-dimethyl-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 156606905
(4S,9aR)-N-benzyl-N-methyl-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-sulfonamide;hydrochloride
CID 155938413
(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide
CID 164629694
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
5-[[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 133130314
3-[(1S,5S)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 133134927

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133128916) is (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CCCN1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)Cc1ccccc1)C2.
What is the InChIKey of (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is IETNZDZPKLBRJS-ROUUACIJSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-11-20-13-17-9-10-18(20)15-21(14-17)24(22,23)19(2)12-16-7-5-4-6-8-16/h4-8,17-18H,3,9-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 351.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-benzyl-N-methyl-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133128916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).