3,4-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]benzenesulfonamide

C28H26F2N6O4S2 — CID 118481446

IUPAC3,4-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]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)c6ccc(F)c(F)c6)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H26F2N6O4S2/c1-18-2-4-19(5-3-18)42(39,40)35-15-8-23-25(35)31-17-24-32-33-26(36(23)24)27-9-12-28(13-10-27,14-11-27)34-41(37,38)20-6-7-21(29)22(30)16-20/h2-8,15-17,34H,9-14H2,1H3
InChIKeyWUQGBMQZFBBAJH-UHFFFAOYSA-N
MW612.68 g/mol
LogP4.23
Rot. Bonds6

About 3,4-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]benzenesulfonamide

3,4-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]benzenesulfonamide (PubChem CID 118481446) has the molecular formula C28H26F2N6O4S2 and a molecular weight of 612.68 g/mol. Its IUPAC name is 3,4-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]benzenesulfonamide.

Molecular Properties

Compound Name3,4-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]benzenesulfonamide
PubChem CID118481446
Molecular FormulaC28H26F2N6O4S2
Molecular Weight612.68 g/mol
Exact Mass612.14
IUPAC Name3,4-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]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)c6ccc(F)c(F)c6)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H26F2N6O4S2/c1-18-2-4-19(5-3-18)42(39,40)35-15-8-23-25(35)31-17-24-32-33-26(36(23)24)27-9-12-28(13-10-27,14-11-27)34-41(37,38)20-6-7-21(29)22(30)16-20/h2-8,15-17,34H,9-14H2,1H3
InChIKeyWUQGBMQZFBBAJH-UHFFFAOYSA-N
XLogP4.23
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,4-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]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-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]benzenesulfonamide?
The IUPAC name of 3,4-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]benzenesulfonamide (CID 118481446) is 3,4-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]benzenesulfonamide.
What is the SMILES notation for 3,4-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]benzenesulfonamide?
The canonical SMILES for 3,4-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]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NS(=O)(=O)c6ccc(F)c(F)c6)(CC4)CC5)n23)cc1.
What is the InChIKey of 3,4-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]benzenesulfonamide?
The InChIKey is WUQGBMQZFBBAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4S2/c1-18-2-4-19(5-3-18)42(39,40)35-15-8-23-25(35)31-17-24-32-33-26(36(23)24)27-9-12-28(13-10-27,14-11-27)34-41(37,38)20-6-7-21(29)22(30)16-20/h2-8,15-17,34H,9-14H2,1H3.
What are the key properties of 3,4-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]benzenesulfonamide?
3,4-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]benzenesulfonamide has a molecular weight of 612.68 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-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]benzenesulfonamide is sourced from PubChem (CID 118481446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).