4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide

C19H27N3O3S — CID 133138775

IUPAC4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C19H27N3O3S/c1-14(2)9-10-21-11-15-3-6-17(21)13-22(12-15)19(23)16-4-7-18(8-5-16)26(20,24)25/h4-5,7-9,15,17H,3,6,10-13H2,1-2H3,(H2,20,24,25)/t15-,17-/m0/s1
InChIKeyDIFPCAWLFNTXID-RDJZCZTQSA-N
MW377.51 g/mol
LogP1.84
Rot. Bonds4

About 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide

4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide (PubChem CID 133138775) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
PubChem CID133138775
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
SMILESCC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C19H27N3O3S/c1-14(2)9-10-21-11-15-3-6-17(21)13-22(12-15)19(23)16-4-7-18(8-5-16)26(20,24)25/h4-5,7-9,15,17H,3,6,10-13H2,1-2H3,(H2,20,24,25)/t15-,17-/m0/s1
InChIKeyDIFPCAWLFNTXID-RDJZCZTQSA-N
XLogP1.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70734852
[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70707917
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
3-chloro-5-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
CID 133121439
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-propyl-1H-pyrazol-4-yl)methanone
CID 133130816
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70727283
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 133131953
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide
CID 165418049

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide (CID 133138775) is 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide is CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
The InChIKey is DIFPCAWLFNTXID-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-14(2)9-10-21-11-15-3-6-17(21)13-22(12-15)19(23)16-4-7-18(8-5-16)26(20,24)25/h4-5,7-9,15,17H,3,6,10-13H2,1-2H3,(H2,20,24,25)/t15-,17-/m0/s1.
What are the key properties of 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide?
4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 133138775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).