N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C20H12ClF3N4O3S — CID 53236199

IUPACN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H12ClF3N4O3S/c21-12-9-16(28-32(30,31)13-3-1-2-11(8-13)20(22,23)24)17(27-10-12)18(29)14-4-6-25-19-15(14)5-7-26-19/h1-10,28H,(H,25,26)
InChIKeyVTBKBLCGKCAQJW-UHFFFAOYSA-N
MW480.86 g/mol
LogP4.66
Rot. Bonds5

About N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 53236199) has the molecular formula C20H12ClF3N4O3S and a molecular weight of 480.86 g/mol. Its IUPAC name is N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID53236199
Molecular FormulaC20H12ClF3N4O3S
Molecular Weight480.86 g/mol
Exact Mass480.03
IUPAC NameN-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H12ClF3N4O3S/c21-12-9-16(28-32(30,31)13-3-1-2-11(8-13)20(22,23)24)17(27-10-12)18(29)14-4-6-25-19-15(14)5-7-26-19/h1-10,28H,(H,25,26)
InChIKeyVTBKBLCGKCAQJW-UHFFFAOYSA-N
XLogP4.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.86
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 53236199) is N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ncc(Cl)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccnc2[nH]ccc12.
What is the InChIKey of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VTBKBLCGKCAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O3S/c21-12-9-16(28-32(30,31)13-3-1-2-11(8-13)20(22,23)24)17(27-10-12)18(29)14-4-6-25-19-15(14)5-7-26-19/h1-10,28H,(H,25,26).
What are the key properties of N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 480.86 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 53236199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).