2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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 123755843

IUPAC2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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
SMILESCC[C@@]1(n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNC[C@@H]1F
InChIInChI=1S/C23H25FN6O3S/c1-2-23(9-10-26-14-18(23)24)30-20(12-19(25)31)28-17-13-27-22-16(21(17)30)8-11-29(22)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,18,26H,2,9-10,12,14H2,1H3,(H2,25,31)/t18-,23+/m0/s1
InChIKeyONAGXEOLZVKKSS-FDDCHVKYSA-N
MW484.56 g/mol
LogP2.09
Rot. Bonds6

About 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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)-4-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 123755843) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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)-4-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 CID123755843
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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
SMILESCC[C@@]1(n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNC[C@@H]1F
InChIInChI=1S/C23H25FN6O3S/c1-2-23(9-10-26-14-18(23)24)30-20(12-19(25)31)28-17-13-27-22-16(21(17)30)8-11-29(22)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,18,26H,2,9-10,12,14H2,1H3,(H2,25,31)/t18-,23+/m0/s1
InChIKeyONAGXEOLZVKKSS-FDDCHVKYSA-N
XLogP2.09
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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

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Related Compounds

DB-02197
CID 5288527
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3b
CID 6539025
Sulfonamide deriv. 3c
CID 6539026
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
Sulfonamide deriv. 3e
CID 6539028
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937066
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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)-4-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 123755843) is 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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)-4-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)-4-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 CC[C@@]1(n2c(CC(N)=O)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CCNC[C@@H]1F.
What is the InChIKey of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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 ONAGXEOLZVKKSS-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-2-23(9-10-26-14-18(23)24)30-20(12-19(25)31)28-17-13-27-22-16(21(17)30)8-11-29(22)34(32,33)15-6-4-3-5-7-15/h3-8,11,13,18,26H,2,9-10,12,14H2,1H3,(H2,25,31)/t18-,23+/m0/s1.
What are the key properties of 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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)-4-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 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-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 123755843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).