(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide

C23H35N3O2S — CID 155120721

IUPAC(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide
SMILESCCN1[C@@H]2CCC[C@H]1CC(S(=O)(=O)NCNc1c3c(cc4c1CCC4)CCC3)C2
InChIInChI=1S/C23H35N3O2S/c1-2-26-18-8-5-9-19(26)14-20(13-18)29(27,28)25-15-24-23-21-10-3-6-16(21)12-17-7-4-11-22(17)23/h12,18-20,24-25H,2-11,13-15H2,1H3/t18-,19+,20?
InChIKeyNBFCKDKXKRNWKF-YOFSQIOKSA-N
MW417.62 g/mol
LogP3.36
Rot. Bonds6

About (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide

(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide (PubChem CID 155120721) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide
PubChem CID155120721
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide
SMILESCCN1[C@@H]2CCC[C@H]1CC(S(=O)(=O)NCNc1c3c(cc4c1CCC4)CCC3)C2
InChIInChI=1S/C23H35N3O2S/c1-2-26-18-8-5-9-19(26)14-20(13-18)29(27,28)25-15-24-23-21-10-3-6-16(21)12-17-7-4-11-22(17)23/h12,18-20,24-25H,2-11,13-15H2,1H3/t18-,19+,20?
InChIKeyNBFCKDKXKRNWKF-YOFSQIOKSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide?
The IUPAC name of (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide (CID 155120721) is (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide?
The canonical SMILES for (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide is CCN1[C@@H]2CCC[C@H]1CC(S(=O)(=O)NCNc1c3c(cc4c1CCC4)CCC3)C2.
What is the InChIKey of (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide?
The InChIKey is NBFCKDKXKRNWKF-YOFSQIOKSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-2-26-18-8-5-9-19(26)14-20(13-18)29(27,28)25-15-24-23-21-10-3-6-16(21)12-17-7-4-11-22(17)23/h12,18-20,24-25H,2-11,13-15H2,1H3/t18-,19+,20?.
What are the key properties of (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide?
(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide has a molecular weight of 417.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide is sourced from PubChem (CID 155120721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).