3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C22H29N3O5S — CID 20629589

IUPAC3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)31(28,29)24-16-12-17-5-4-6-18(13-16)25(17)21(27)23-15-8-9-19-14(11-15)7-10-20(26)30-19/h7-11,16-18,24H,4-6,12-13H2,1-3H3,(H,23,27)
InChIKeyRXMQVOBETXPGQB-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.43
Rot. Bonds3

About 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 20629589) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID20629589
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)31(28,29)24-16-12-17-5-4-6-18(13-16)25(17)21(27)23-15-8-9-19-14(11-15)7-10-20(26)30-19/h7-11,16-18,24H,4-6,12-13H2,1-3H3,(H,23,27)
InChIKeyRXMQVOBETXPGQB-UHFFFAOYSA-N
XLogP3.43
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 20629589) is 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is CC(C)(C)S(=O)(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is RXMQVOBETXPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-22(2,3)31(28,29)24-16-12-17-5-4-6-18(13-16)25(17)21(27)23-15-8-9-19-14(11-15)7-10-20(26)30-19/h7-11,16-18,24H,4-6,12-13H2,1-3H3,(H,23,27).
What are the key properties of 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 20629589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).