3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C26H20Cl2F3N5O4S — CID 69016933

IUPAC3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1cccc(Cl)c1
InChIInChI=1S/C24H19Cl2N5O2S.C2HF3O2/c25-17-4-2-6-20(13-17)34(32,33)31-22-10-9-19-12-16(22)8-7-15-3-1-5-18(11-15)29-24-27-14-21(26)23(28-19)30-24;3-2(4,5)1(6)7/h1-6,9-14,31H,7-8H2,(H2,27,28,29,30);(H,6,7)
InChIKeyBWYAKXGJWCCXGA-UHFFFAOYSA-N
MW626.44 g/mol
LogP6.80
Rot. Bonds3

About 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69016933) has the molecular formula C26H20Cl2F3N5O4S and a molecular weight of 626.44 g/mol. Its IUPAC name is 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69016933
Molecular FormulaC26H20Cl2F3N5O4S
Molecular Weight626.44 g/mol
Exact Mass625.06
IUPAC Name3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1cccc(Cl)c1
InChIInChI=1S/C24H19Cl2N5O2S.C2HF3O2/c25-17-4-2-6-20(13-17)34(32,33)31-22-10-9-19-12-16(22)8-7-15-3-1-5-18(11-15)29-24-27-14-21(26)23(28-19)30-24;3-2(4,5)1(6)7/h1-6,9-14,31H,7-8H2,(H2,27,28,29,30);(H,6,7)
InChIKeyBWYAKXGJWCCXGA-UHFFFAOYSA-N
XLogP6.80
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.44
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 69016933) is 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BWYAKXGJWCCXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O2S.C2HF3O2/c25-17-4-2-6-20(13-17)34(32,33)31-22-10-9-19-12-16(22)8-7-15-3-1-5-18(11-15)29-24-27-14-21(26)23(28-19)30-24;3-2(4,5)1(6)7/h1-6,9-14,31H,7-8H2,(H2,27,28,29,30);(H,6,7).
What are the key properties of 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.44 g/mol, XLogP of 6.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).