N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid

C24H25ClF3N5O4S — CID 69013187

IUPACN-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24ClN5O2S.C2HF3O2/c1-22(2,3)28-31(29,30)18-11-15-8-7-14-5-4-6-16(9-14)26-21-24-13-19(23)20(27-21)25-17(10-15)12-18;3-2(4,5)1(6)7/h4-6,9-13,28H,7-8H2,1-3H3,(H2,24,25,26,27);(H,6,7)
InChIKeyABUYSJBWNLQXDI-UHFFFAOYSA-N
MW572.01 g/mol
LogP5.43
Rot. Bonds2

About N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid

N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69013187) has the molecular formula C24H25ClF3N5O4S and a molecular weight of 572.01 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69013187
Molecular FormulaC24H25ClF3N5O4S
Molecular Weight572.01 g/mol
Exact Mass571.13
IUPAC NameN-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)c1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24ClN5O2S.C2HF3O2/c1-22(2,3)28-31(29,30)18-11-15-8-7-14-5-4-6-16(9-14)26-21-24-13-19(23)20(27-21)25-17(10-15)12-18;3-2(4,5)1(6)7/h4-6,9-13,28H,7-8H2,1-3H3,(H2,24,25,26,27);(H,6,7)
InChIKeyABUYSJBWNLQXDI-UHFFFAOYSA-N
XLogP5.43
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.01
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid (CID 69013187) is N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid is CC(C)(C)NS(=O)(=O)c1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ABUYSJBWNLQXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2S.C2HF3O2/c1-22(2,3)28-31(29,30)18-11-15-8-7-14-5-4-6-16(9-14)26-21-24-13-19(23)20(27-21)25-17(10-15)12-18;3-2(4,5)1(6)7/h4-6,9-13,28H,7-8H2,1-3H3,(H2,24,25,26,27);(H,6,7).
What are the key properties of N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid?
N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.01 g/mol, XLogP of 5.43, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene-11-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).