2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide

C23H27FN6O3S — CID 123961894

IUPAC2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide
SMILESCCN1CC[C@H](C(C(N)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)[C@H](F)C1
InChIInChI=1S/C23H27FN6O3S/c1-2-28-10-8-17(19(24)14-28)21(22(25)31)29-13-18-16-9-11-30(23(16)26-12-20(18)27-29)34(32,33)15-6-4-3-5-7-15/h3-7,9,11-12,17,19,21,27H,2,8,10,13-14H2,1H3,(H2,25,31)/t17-,19+,21?/m0/s1
InChIKeyGEGFOJLRNBPLBE-FOHCZPNYSA-N
MW486.57 g/mol
LogP1.95
Rot. Bonds6

About 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide

2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide (PubChem CID 123961894) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide
PubChem CID123961894
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide
SMILESCCN1CC[C@H](C(C(N)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)[C@H](F)C1
InChIInChI=1S/C23H27FN6O3S/c1-2-28-10-8-17(19(24)14-28)21(22(25)31)29-13-18-16-9-11-30(23(16)26-12-20(18)27-29)34(32,33)15-6-4-3-5-7-15/h3-7,9,11-12,17,19,21,27H,2,8,10,13-14H2,1H3,(H2,25,31)/t17-,19+,21?/m0/s1
InChIKeyGEGFOJLRNBPLBE-FOHCZPNYSA-N
XLogP1.95
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide?
The IUPAC name of 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide (CID 123961894) is 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide?
The canonical SMILES for 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide is CCN1CC[C@H](C(C(N)=O)N2Cc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)N2)[C@H](F)C1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide?
The InChIKey is GEGFOJLRNBPLBE-FOHCZPNYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-2-28-10-8-17(19(24)14-28)21(22(25)31)29-13-18-16-9-11-30(23(16)26-12-20(18)27-29)34(32,33)15-6-4-3-5-7-15/h3-7,9,11-12,17,19,21,27H,2,8,10,13-14H2,1H3,(H2,25,31)/t17-,19+,21?/m0/s1.
What are the key properties of 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide?
2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide has a molecular weight of 486.57 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-2-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]acetamide is sourced from PubChem (CID 123961894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).