3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H39N3O4S — CID 67183276

IUPAC3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C26H39N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+
InChIKeyCFAMHFNOTFGJCJ-CWAQXLGLSA-N
MW489.68 g/mol
LogP2.95
Rot. Bonds9

About 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183276) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183276
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C26H39N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+
InChIKeyCFAMHFNOTFGJCJ-CWAQXLGLSA-N
XLogP2.95
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183276) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is CFAMHFNOTFGJCJ-CWAQXLGLSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h5,8-9,14,19,22-24H,2-4,6-7,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+.
What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 489.68 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).