tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate

C27H33N5O6S2 — CID 67325138

IUPACtert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H33N5O6S2/c1-27(2,3)38-26(33)32(39(4,34)35)23(18-11-7-5-8-12-18)24-29-21-17-28-25-20(22(21)30-24)15-16-31(25)40(36,37)19-13-9-6-10-14-19/h6,9-10,13-18,23H,5,7-8,11-12H2,1-4H3,(H,29,30)
InChIKeyROAVGRYOZZPXNG-UHFFFAOYSA-N
MW587.72 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate

tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate (PubChem CID 67325138) has the molecular formula C27H33N5O6S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate
PubChem CID67325138
Molecular FormulaC27H33N5O6S2
Molecular Weight587.72 g/mol
Exact Mass587.19
IUPAC Nametert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C27H33N5O6S2/c1-27(2,3)38-26(33)32(39(4,34)35)23(18-11-7-5-8-12-18)24-29-21-17-28-25-20(22(21)30-24)15-16-31(25)40(36,37)19-13-9-6-10-14-19/h6,9-10,13-18,23H,5,7-8,11-12H2,1-4H3,(H,29,30)
InChIKeyROAVGRYOZZPXNG-UHFFFAOYSA-N
XLogP4.97
TPSA144.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate (CID 67325138) is tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(C(c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1)C1CCCCC1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate?
The InChIKey is ROAVGRYOZZPXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S2/c1-27(2,3)38-26(33)32(39(4,34)35)23(18-11-7-5-8-12-18)24-29-21-17-28-25-20(22(21)30-24)15-16-31(25)40(36,37)19-13-9-6-10-14-19/h6,9-10,13-18,23H,5,7-8,11-12H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate?
tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate has a molecular weight of 587.72 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-cyclohexylmethyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 67325138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).