tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate

C26H40BrF3N4O7S — CID 68847951

IUPACtert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCN(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)31-16-34(23(36)41-25(4,5)6)32-14-17-7-9-18(10-8-17)15-33-42(37,38)21-12-11-19(27)13-20(21)39-26(28,29)30/h11-13,17-18,32-33H,7-10,14-16H2,1-6H3,(H,31,35)
InChIKeyQREBRMJMFKKGPF-UHFFFAOYSA-N
MW689.59 g/mol
LogP5.66
Rot. Bonds10

About tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate

tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (PubChem CID 68847951) has the molecular formula C26H40BrF3N4O7S and a molecular weight of 689.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
PubChem CID68847951
Molecular FormulaC26H40BrF3N4O7S
Molecular Weight689.59 g/mol
Exact Mass688.18
IUPAC Nametert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCN(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)31-16-34(23(36)41-25(4,5)6)32-14-17-7-9-18(10-8-17)15-33-42(37,38)21-12-11-19(27)13-20(21)39-26(28,29)30/h11-13,17-18,32-33H,7-10,14-16H2,1-6H3,(H,31,35)
InChIKeyQREBRMJMFKKGPF-UHFFFAOYSA-N
XLogP5.66
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.59
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate (CID 68847951) is tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is CC(C)(C)OC(=O)NCN(NCC1CCC(CNS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
The InChIKey is QREBRMJMFKKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BrF3N4O7S/c1-24(2,3)40-22(35)31-16-34(23(36)41-25(4,5)6)32-14-17-7-9-18(10-8-17)15-33-42(37,38)21-12-11-19(27)13-20(21)39-26(28,29)30/h11-13,17-18,32-33H,7-10,14-16H2,1-6H3,(H,31,35).
What are the key properties of tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate?
tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate has a molecular weight of 689.59 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]carbamate is sourced from PubChem (CID 68847951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).