3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide

C25H27F2N7O4S2 — CID 67217077

IUPAC3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1
InChIInChI=1S/C25H27F2N7O4S2/c1-17-2-4-18(5-3-17)39(35,36)33-13-6-19-21(33)28-14-20-29-30-22(34(19)20)23-7-10-24(11-8-23,12-9-23)31-40(37,38)32-15-25(26,27)16-32/h2-6,13-14,31H,7-12,15-16H2,1H3
InChIKeySUZRPMYUVGOKEZ-UHFFFAOYSA-N
MW591.67 g/mol
LogP2.75
Rot. Bonds6

About 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide

3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide (PubChem CID 67217077) has the molecular formula C25H27F2N7O4S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide
PubChem CID67217077
Molecular FormulaC25H27F2N7O4S2
Molecular Weight591.67 g/mol
Exact Mass591.15
IUPAC Name3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1
InChIInChI=1S/C25H27F2N7O4S2/c1-17-2-4-18(5-3-17)39(35,36)33-13-6-19-21(33)28-14-20-29-30-22(34(19)20)23-7-10-24(11-8-23,12-9-23)31-40(37,38)32-15-25(26,27)16-32/h2-6,13-14,31H,7-12,15-16H2,1H3
InChIKeySUZRPMYUVGOKEZ-UHFFFAOYSA-N
XLogP2.75
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide (CID 67217077) is 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)N6CC(F)(F)C6)(CC4)CC5)n23)cc1.
What is the InChIKey of 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide?
The InChIKey is SUZRPMYUVGOKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4S2/c1-17-2-4-18(5-3-17)39(35,36)33-13-6-19-21(33)28-14-20-29-30-22(34(19)20)23-7-10-24(11-8-23,12-9-23)31-40(37,38)32-15-25(26,27)16-32/h2-6,13-14,31H,7-12,15-16H2,1H3.
What are the key properties of 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide?
3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide has a molecular weight of 591.67 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]azetidine-1-sulfonamide is sourced from PubChem (CID 67217077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).