[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine

C22H25F3N6O2S — CID 67353634

IUPAC[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
SMILESNC(C1CCN(CC(F)(F)F)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C22H25F3N6O2S/c23-22(24,25)14-29-9-6-15(7-10-29)20(26)30-13-18-17-8-11-31(21(17)27-12-19(18)28-30)34(32,33)16-4-2-1-3-5-16/h1-5,8,11-12,15,20,28H,6-7,9-10,13-14,26H2
InChIKeyKFWLELTWKRNLMS-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.97
Rot. Bonds5

About [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine

[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine (PubChem CID 67353634) has the molecular formula C22H25F3N6O2S and a molecular weight of 494.54 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
PubChem CID67353634
Molecular FormulaC22H25F3N6O2S
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine
SMILESNC(C1CCN(CC(F)(F)F)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C22H25F3N6O2S/c23-22(24,25)14-29-9-6-15(7-10-29)20(26)30-13-18-17-8-11-31(21(17)27-12-19(18)28-30)34(32,33)16-4-2-1-3-5-16/h1-5,8,11-12,15,20,28H,6-7,9-10,13-14,26H2
InChIKeyKFWLELTWKRNLMS-UHFFFAOYSA-N
XLogP2.97
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine with MolForge

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Related Compounds

N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936958
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937066
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-phenylpyridine-3-sulfonamide
CID 44621451
N-(5-(Imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936737
N-(5-(3-(Pyridin-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936962
N-(5-(3-Cyanoimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937064
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
CID 56848652
1-(2-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide
CID 56848780
N-(4-fluorophenyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848947
N-[(4-fluorophenyl)methyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848949
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957

Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine?
The IUPAC name of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine (CID 67353634) is [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine.
What is the SMILES notation for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine?
The canonical SMILES for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine is NC(C1CCN(CC(F)(F)F)CC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1.
What is the InChIKey of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine?
The InChIKey is KFWLELTWKRNLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S/c23-22(24,25)14-29-9-6-15(7-10-29)20(26)30-13-18-17-8-11-31(21(17)27-12-19(18)28-30)34(32,33)16-4-2-1-3-5-16/h1-5,8,11-12,15,20,28H,6-7,9-10,13-14,26H2.
What are the key properties of [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine?
[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine has a molecular weight of 494.54 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 67353634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).