N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide

C21H25FN4O3S — CID 90420133

IUPACN-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C21H25FN4O3S/c1-3-24-30(27,28)26-10-7-14(8-11-26)19-13-18-16(6-9-23-21(18)25-19)17-12-15(22)4-5-20(17)29-2/h4-6,9,12-14,24H,3,7-8,10-11H2,1-2H3,(H,23,25)
InChIKeyMBKDXEWBVJSXHS-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.41
Rot. Bonds6

About N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide

N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide (PubChem CID 90420133) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
PubChem CID90420133
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide
SMILESCCNS(=O)(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C21H25FN4O3S/c1-3-24-30(27,28)26-10-7-14(8-11-26)19-13-18-16(6-9-23-21(18)25-19)17-12-15(22)4-5-20(17)29-2/h4-6,9,12-14,24H,3,7-8,10-11H2,1-2H3,(H,23,25)
InChIKeyMBKDXEWBVJSXHS-UHFFFAOYSA-N
XLogP3.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The IUPAC name of N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide (CID 90420133) is N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide.
What is the SMILES notation for N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The canonical SMILES for N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide is CCNS(=O)(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
The InChIKey is MBKDXEWBVJSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-3-24-30(27,28)26-10-7-14(8-11-26)19-13-18-16(6-9-23-21(18)25-19)17-12-15(22)4-5-20(17)29-2/h4-6,9,12-14,24H,3,7-8,10-11H2,1-2H3,(H,23,25).
What are the key properties of N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide?
N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide has a molecular weight of 432.52 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 90420133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).