4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide

C19H27N3O5S — CID 165418049

IUPAC4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide
SMILESCCCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C19H27N3O5S/c1-2-3-4-18(23)22-10-14-9-21(11-16(22)13-27-12-14)19(24)15-5-7-17(8-6-15)28(20,25)26/h5-8,14,16H,2-4,9-13H2,1H3,(H2,20,25,26)/t14-,16-/m0/s1
InChIKeyFEDWVPABOTZUTL-HOCLYGCPSA-N
MW409.51 g/mol
LogP0.82
Rot. Bonds5

About 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide

4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide (PubChem CID 165418049) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide
PubChem CID165418049
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide
SMILESCCCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIInChI=1S/C19H27N3O5S/c1-2-3-4-18(23)22-10-14-9-21(11-16(22)13-27-12-14)19(24)15-5-7-17(8-6-15)28(20,25)26/h5-8,14,16H,2-4,9-13H2,1H3,(H2,20,25,26)/t14-,16-/m0/s1
InChIKeyFEDWVPABOTZUTL-HOCLYGCPSA-N
XLogP0.82
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
4-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 133138775
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
4-(3-ethylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 112698154
formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 166599771
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
2-[(1S,5R)-7-(3-hydroxy-4-methylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135108417
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
(4-fluoro-3-methoxyphenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107346

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide (CID 165418049) is 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide is CCCCC(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2.
What is the InChIKey of 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide?
The InChIKey is FEDWVPABOTZUTL-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-2-3-4-18(23)22-10-14-9-21(11-16(22)13-27-12-14)19(24)15-5-7-17(8-6-15)28(20,25)26/h5-8,14,16H,2-4,9-13H2,1H3,(H2,20,25,26)/t14-,16-/m0/s1.
What are the key properties of 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide?
4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-9-pentanoyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzenesulfonamide is sourced from PubChem (CID 165418049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).