N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide

C23H25F3N6O4S2 — CID 67380499

IUPACN-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6O4S2/c1-37(33,34)30-19(15-7-10-31(11-8-15)14-23(24,25)26)21-28-18-13-27-22-17(20(18)29-21)9-12-32(22)38(35,36)16-5-3-2-4-6-16/h2-6,9,12-13,15,19,30H,7-8,10-11,14H2,1H3,(H,28,29)
InChIKeyJWKYSDJCNPQNFV-UHFFFAOYSA-N
MW570.62 g/mol
LogP3.01
Rot. Bonds7

About N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide

N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 67380499) has the molecular formula C23H25F3N6O4S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
PubChem CID67380499
Molecular FormulaC23H25F3N6O4S2
Molecular Weight570.62 g/mol
Exact Mass570.13
IUPAC NameN-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H25F3N6O4S2/c1-37(33,34)30-19(15-7-10-31(11-8-15)14-23(24,25)26)21-28-18-13-27-22-17(20(18)29-21)9-12-32(22)38(35,36)16-5-3-2-4-6-16/h2-6,9,12-13,15,19,30H,7-8,10-11,14H2,1H3,(H,28,29)
InChIKeyJWKYSDJCNPQNFV-UHFFFAOYSA-N
XLogP3.01
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-({1-[(1r,2r,4s)-Bicyclo[2.2.1]hept-2-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridin-2-Yl}methyl)methanesulfonamide
CID 66557868
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
Sulfonamide deriv. 3a
CID 6539024
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
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]thiophene-2-sulfonamide
CID 57344794
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
2-[(3S)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylacetonitrile
CID 58177456

Frequently Asked Questions

What is the IUPAC name of N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide (CID 67380499) is N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NC(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide?
The InChIKey is JWKYSDJCNPQNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S2/c1-37(33,34)30-19(15-7-10-31(11-8-15)14-23(24,25)26)21-28-18-13-27-22-17(20(18)29-21)9-12-32(22)38(35,36)16-5-3-2-4-6-16/h2-6,9,12-13,15,19,30H,7-8,10-11,14H2,1H3,(H,28,29).
What are the key properties of N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide?
N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 570.62 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67380499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).