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

C23H25FN6O3S — CID 67343396

IUPAC2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
SMILESCCN1CC[C@@H](n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)[C@@H](F)C1
InChIInChI=1S/C23H25FN6O3S/c1-2-28-10-9-19(17(24)14-28)30-21(12-20(25)31)27-18-13-26-23-16(22(18)30)8-11-29(23)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,17,19H,2,9-10,12,14H2,1H3,(H2,25,31)/t17-,19+/m0/s1
InChIKeyPMUBWBMLRMSLIN-PKOBYXMFSA-N
MW484.56 g/mol
LogP2.26
Rot. Bonds6

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

2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (PubChem CID 67343396) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
PubChem CID67343396
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
SMILESCCN1CC[C@@H](n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)[C@@H](F)C1
InChIInChI=1S/C23H25FN6O3S/c1-2-28-10-9-19(17(24)14-28)30-21(12-20(25)31)27-18-13-26-23-16(22(18)30)8-11-29(23)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,17,19H,2,9-10,12,14H2,1H3,(H2,25,31)/t17-,19+/m0/s1
InChIKeyPMUBWBMLRMSLIN-PKOBYXMFSA-N
XLogP2.26
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The IUPAC name of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (CID 67343396) is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The canonical SMILES for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is CCN1CC[C@@H](n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)[C@@H](F)C1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The InChIKey is PMUBWBMLRMSLIN-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-2-28-10-9-19(17(24)14-28)30-21(12-20(25)31)27-18-13-26-23-16(22(18)30)8-11-29(23)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,17,19H,2,9-10,12,14H2,1H3,(H2,25,31)/t17-,19+/m0/s1.
What are the key properties of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide has a molecular weight of 484.56 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is sourced from PubChem (CID 67343396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).