tert-butyl N-[4-[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]carbamate;N-[4-[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

C54H62N10O8S3 — CID 158755964

IUPACtert-butyl N-[4-[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]carbamate;N-[4-[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)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H33N5O4S.C26H29N5O4S2/c1-19-5-7-21(8-6-19)38(35,36)32-16-9-22-23(32)29-17-20-18-30-24(33(20)22)27-10-13-28(14-11-27,15-12-27)31-25(34)37-26(2,3)4;1-18-2-4-21(5-3-18)37(34,35)30-15-8-22-23(30)27-16-19-17-28-24(31(19)22)25-9-12-26(13-10-25,14-11-25)29-36(32,33)20-6-7-20/h5-9,16-18H,10-15H2,1-4H3,(H,31,34);2-5,8,15-17,20,29H,6-7,9-14H2,1H3
InChIKeyIOBTXLWUDINHFL-UHFFFAOYSA-N
MW1075.35 g/mol
LogP8.75
Rot. Bonds10

About tert-butyl N-[4-[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]carbamate;N-[4-[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

tert-butyl N-[4-[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]carbamate;N-[4-[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 158755964) has the molecular formula C54H62N10O8S3 and a molecular weight of 1075.35 g/mol. Its IUPAC name is tert-butyl N-[4-[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]carbamate;N-[4-[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 Nametert-butyl N-[4-[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]carbamate;N-[4-[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 CID158755964
Molecular FormulaC54H62N10O8S3
Molecular Weight1075.35 g/mol
Exact Mass1074.39
IUPAC Nametert-butyl N-[4-[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]carbamate;N-[4-[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)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H33N5O4S.C26H29N5O4S2/c1-19-5-7-21(8-6-19)38(35,36)32-16-9-22-23(32)29-17-20-18-30-24(33(20)22)27-10-13-28(14-11-27,15-12-27)31-25(34)37-26(2,3)4;1-18-2-4-21(5-3-18)37(34,35)30-15-8-22-23(30)27-16-19-17-28-24(31(19)22)25-9-12-26(13-10-25,14-11-25)29-36(32,33)20-6-7-20/h5-9,16-18H,10-15H2,1-4H3,(H,31,34);2-5,8,15-17,20,29H,6-7,9-14H2,1H3
InChIKeyIOBTXLWUDINHFL-UHFFFAOYSA-N
XLogP8.75
TPSA223.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.35
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[4-[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]carbamate;N-[4-[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 tert-butyl N-[4-[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]carbamate;N-[4-[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 tert-butyl N-[4-[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]carbamate;N-[4-[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 158755964) is tert-butyl N-[4-[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]carbamate;N-[4-[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 tert-butyl N-[4-[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]carbamate;N-[4-[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 tert-butyl N-[4-[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]carbamate;N-[4-[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)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NS(=O)(=O)C6CC6)(CC4)CC5)n23)cc1.
What is the InChIKey of tert-butyl N-[4-[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]carbamate;N-[4-[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 IOBTXLWUDINHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S.C26H29N5O4S2/c1-19-5-7-21(8-6-19)38(35,36)32-16-9-22-23(32)29-17-20-18-30-24(33(20)22)27-10-13-28(14-11-27,15-12-27)31-25(34)37-26(2,3)4;1-18-2-4-21(5-3-18)37(34,35)30-15-8-22-23(30)27-16-19-17-28-24(31(19)22)25-9-12-26(13-10-25,14-11-25)29-36(32,33)20-6-7-20/h5-9,16-18H,10-15H2,1-4H3,(H,31,34);2-5,8,15-17,20,29H,6-7,9-14H2,1H3.
What are the key properties of tert-butyl N-[4-[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]carbamate;N-[4-[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?
tert-butyl N-[4-[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]carbamate;N-[4-[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 1075.35 g/mol, XLogP of 8.75, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[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]carbamate;N-[4-[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 158755964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).