4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H24F3N3O6S2 — CID 68634932

IUPAC4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1
InChIInChI=1S/C21H23N3O4S2.C2HF3O2/c25-29(26)11-8-16(9-12-29)24-30(27,28)17-5-3-14(4-6-17)18-7-10-22-21-19(18)13-20(23-21)15-1-2-15;3-2(4,5)1(6)7/h3-7,10,13,15-16,24H,1-2,8-9,11-12H2,(H,22,23);(H,6,7)
InChIKeyVASIWMZLLIDAPK-UHFFFAOYSA-N
MW559.59 g/mol
LogP3.60
Rot. Bonds5

About 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68634932) has the molecular formula C23H24F3N3O6S2 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID68634932
Molecular FormulaC23H24F3N3O6S2
Molecular Weight559.59 g/mol
Exact Mass559.11
IUPAC Name4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1
InChIInChI=1S/C21H23N3O4S2.C2HF3O2/c25-29(26)11-8-16(9-12-29)24-30(27,28)17-5-3-14(4-6-17)18-7-10-22-21-19(18)13-20(23-21)15-1-2-15;3-2(4,5)1(6)7/h3-7,10,13,15-16,24H,1-2,8-9,11-12H2,(H,22,23);(H,6,7)
InChIKeyVASIWMZLLIDAPK-UHFFFAOYSA-N
XLogP3.60
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68634932) is 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1.
What is the InChIKey of 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VASIWMZLLIDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2.C2HF3O2/c25-29(26)11-8-16(9-12-29)24-30(27,28)17-5-3-14(4-6-17)18-7-10-22-21-19(18)13-20(23-21)15-1-2-15;3-2(4,5)1(6)7/h3-7,10,13,15-16,24H,1-2,8-9,11-12H2,(H,22,23);(H,6,7).
What are the key properties of 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.59 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68634932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).