10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C46H42F4N10O2S — CID 159575013

IUPAC10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESFC1(F)CN(Cc2ccccc2)CCC1n1cnc2cnc3[nH]ccc3c21.O=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C26H23F2N5O2S.C20H19F2N5/c27-26(28)17-31(16-19-7-3-1-4-8-19)13-12-23(26)32-18-30-22-15-29-25-21(24(22)32)11-14-33(25)36(34,35)20-9-5-2-6-10-20;21-20(22)12-26(11-14-4-2-1-3-5-14)9-7-17(20)27-13-25-16-10-24-19-15(18(16)27)6-8-23-19/h1-11,14-15,18,23H,12-13,16-17H2;1-6,8,10,13,17H,7,9,11-12H2,(H,23,24)
InChIKeyMIHGEUSISJCLDJ-UHFFFAOYSA-N
MW874.97 g/mol
LogP8.70
Rot. Bonds8

About 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 159575013) has the molecular formula C46H42F4N10O2S and a molecular weight of 874.97 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID159575013
Molecular FormulaC46H42F4N10O2S
Molecular Weight874.97 g/mol
Exact Mass874.31
IUPAC Name10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESFC1(F)CN(Cc2ccccc2)CCC1n1cnc2cnc3[nH]ccc3c21.O=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCN(Cc2ccccc2)CC1(F)F
InChIInChI=1S/C26H23F2N5O2S.C20H19F2N5/c27-26(28)17-31(16-19-7-3-1-4-8-19)13-12-23(26)32-18-30-22-15-29-25-21(24(22)32)11-14-33(25)36(34,35)20-9-5-2-6-10-20;21-20(22)12-26(11-14-4-2-1-3-5-14)9-7-17(20)27-13-25-16-10-24-19-15(18(16)27)6-8-23-19/h1-11,14-15,18,23H,12-13,16-17H2;1-6,8,10,13,17H,7,9,11-12H2,(H,23,24)
InChIKeyMIHGEUSISJCLDJ-UHFFFAOYSA-N
XLogP8.70
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.97
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)pyridin-3-sulfonamide
CID 57345328
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)benzenesulfonamide
CID 57343766
CID 58395286
CID 58395286
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
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-4-fluorobenzenesulfonamide
CID 71570866
4-fluoro-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]benzenesulfonamide
CID 56848652
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide
CID 56848713
N-[(3S,5S)-1-(2-methylpropylsulfonyl)-5-(trifluoromethyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811116
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-2-sulfonamide
CID 127045991
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 127047050

Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 159575013) is 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is FC1(F)CN(Cc2ccccc2)CCC1n1cnc2cnc3[nH]ccc3c21.O=S(=O)(c1ccccc1)n1ccc2c3c(cnc21)ncn3C1CCN(Cc2ccccc2)CC1(F)F.
What is the InChIKey of 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is MIHGEUSISJCLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2S.C20H19F2N5/c27-26(28)17-31(16-19-7-3-1-4-8-19)13-12-23(26)32-18-30-22-15-29-25-21(24(22)32)11-14-33(25)36(34,35)20-9-5-2-6-10-20;21-20(22)12-26(11-14-4-2-1-3-5-14)9-7-17(20)27-13-25-16-10-24-19-15(18(16)27)6-8-23-19/h1-11,14-15,18,23H,12-13,16-17H2;1-6,8,10,13,17H,7,9,11-12H2,(H,23,24).
What are the key properties of 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 874.97 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene;3-(1-benzyl-3,3-difluoropiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 159575013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).