(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C21H25N3O4S — CID 83282947

IUPAC(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H](C2)O3)cc1
InChIInChI=1S/C21H25N3O4S/c1-2-16-8-10-17(11-9-16)22-21(25)23-12-18-14-24(15-19(13-23)28-18)29(26,27)20-6-4-3-5-7-20/h3-11,18-19H,2,12-15H2,1H3,(H,22,25)/t18-,19+
InChIKeyCPHYXITZVIKBBO-KDURUIRLSA-N
MW415.52 g/mol
LogP2.55
Rot. Bonds4

About (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 83282947) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID83282947
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCCc1ccc(NC(=O)N2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H](C2)O3)cc1
InChIInChI=1S/C21H25N3O4S/c1-2-16-8-10-17(11-9-16)22-21(25)23-12-18-14-24(15-19(13-23)28-18)29(26,27)20-6-4-3-5-7-20/h3-11,18-19H,2,12-15H2,1H3,(H,22,25)/t18-,19+
InChIKeyCPHYXITZVIKBBO-KDURUIRLSA-N
XLogP2.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164954
1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 3153019
(3S)-1-(benzenesulfonyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 7283911
N-(4-ethylphenyl)-2-phenylmorpholine-4-carboxamide
CID 84526380
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
1-(benzenesulfonyl)-N-(4-ethylphenyl)formamide
CID 4118590
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
CID 53164927
3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
CID 26918163
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 83282947) is (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is CCc1ccc(NC(=O)N2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H](C2)O3)cc1.
What is the InChIKey of (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is CPHYXITZVIKBBO-KDURUIRLSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-2-16-8-10-17(11-9-16)22-21(25)23-12-18-14-24(15-19(13-23)28-18)29(26,27)20-6-4-3-5-7-20/h3-11,18-19H,2,12-15H2,1H3,(H,22,25)/t18-,19+.
What are the key properties of (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 83282947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).