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

C28H33N5O4S — CID 58009897

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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H33N5O4S/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/h5-9,16-18H,10-15H2,1-4H3,(H,31,34)
InChIKeyFFTIEIUQKFMIKU-UHFFFAOYSA-N
MW535.67 g/mol
LogP5.10
Rot. Bonds4

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

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 (PubChem CID 58009897) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 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.

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
PubChem CID58009897
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1
InChIInChI=1S/C28H33N5O4S/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/h5-9,16-18H,10-15H2,1-4H3,(H,31,34)
InChIKeyFFTIEIUQKFMIKU-UHFFFAOYSA-N
XLogP5.10
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 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?
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 (CID 58009897) 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.
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?
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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(C45CCC(NC(=O)OC(C)(C)C)(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?
The InChIKey is FFTIEIUQKFMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/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/h5-9,16-18H,10-15H2,1-4H3,(H,31,34).
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?
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 has a molecular weight of 535.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58009897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).