3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide

C18H22N4O3S — CID 133130085

IUPAC3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCc2ccn[nH]2)c1)N1C[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C18H22N4O3S/c23-18(22-12-13-3-1-5-16(22)9-13)14-4-2-6-17(10-14)26(24,25)20-11-15-7-8-19-21-15/h2,4,6-8,10,13,16,20H,1,3,5,9,11-12H2,(H,19,21)/t13-,16+/m0/s1
InChIKeyLPIUABJSPMJAIH-XJKSGUPXSA-N
MW374.47 g/mol
LogP1.90
Rot. Bonds5

About 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide

3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide (PubChem CID 133130085) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
PubChem CID133130085
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCc2ccn[nH]2)c1)N1C[C@H]2CCC[C@@H]1C2
InChIInChI=1S/C18H22N4O3S/c23-18(22-12-13-3-1-5-16(22)9-13)14-4-2-6-17(10-14)26(24,25)20-11-15-7-8-19-21-15/h2,4,6-8,10,13,16,20H,1,3,5,9,11-12H2,(H,19,21)/t13-,16+/m0/s1
InChIKeyLPIUABJSPMJAIH-XJKSGUPXSA-N
XLogP1.90
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide (CID 133130085) is 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NCc2ccn[nH]2)c1)N1C[C@H]2CCC[C@@H]1C2.
What is the InChIKey of 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is LPIUABJSPMJAIH-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(22-12-13-3-1-5-16(22)9-13)14-4-2-6-17(10-14)26(24,25)20-11-15-7-8-19-21-15/h2,4,6-8,10,13,16,20H,1,3,5,9,11-12H2,(H,19,21)/t13-,16+/m0/s1.
What are the key properties of 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 374.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 133130085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).