N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

C29H35N5O6S2 — CID 67216960

IUPACN-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(CC(O)CO)nc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C29H35N5O6S2/c1-19-2-4-22(5-3-19)42(39,40)33-15-8-24-26(33)30-17-25-23(16-20(36)18-35)31-27(34(24)25)28-9-12-29(13-10-28,14-11-28)32-41(37,38)21-6-7-21/h2-5,8,15,17,20-21,32,35-36H,6-7,9-14,16,18H2,1H3
InChIKeySHEJCHPGPXURFG-UHFFFAOYSA-N
MW613.76 g/mol
LogP2.55
Rot. Bonds9

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

N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (PubChem CID 67216960) has the molecular formula C29H35N5O6S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
PubChem CID67216960
Molecular FormulaC29H35N5O6S2
Molecular Weight613.76 g/mol
Exact Mass613.20
IUPAC NameN-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(CC(O)CO)nc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C29H35N5O6S2/c1-19-2-4-22(5-3-19)42(39,40)33-15-8-24-26(33)30-17-25-23(16-20(36)18-35)31-27(34(24)25)28-9-12-29(13-10-28,14-11-28)32-41(37,38)21-6-7-21/h2-5,8,15,17,20-21,32,35-36H,6-7,9-14,16,18H2,1H3
InChIKeySHEJCHPGPXURFG-UHFFFAOYSA-N
XLogP2.55
TPSA155.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (CID 67216960) is N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(CC(O)CO)nc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.
What is the InChIKey of N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The InChIKey is SHEJCHPGPXURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S2/c1-19-2-4-22(5-3-19)42(39,40)33-15-8-24-26(33)30-17-25-23(16-20(36)18-35)31-27(34(24)25)28-9-12-29(13-10-28,14-11-28)32-41(37,38)21-6-7-21/h2-5,8,15,17,20-21,32,35-36H,6-7,9-14,16,18H2,1H3.
What are the key properties of N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide has a molecular weight of 613.76 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-(2,3-dihydroxypropyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is sourced from PubChem (CID 67216960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).