N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

C22H18FN3O3S — CID 11339236

IUPACN-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(F)cc1C(=O)c1c[nH]c2ncc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIInChI=1S/C22H18FN3O3S/c1-13-6-7-16(23)10-18(13)21(27)20-12-25-22-19(20)9-15(11-24-22)14-4-3-5-17(8-14)26-30(2,28)29/h3-12,26H,1-2H3,(H,24,25)
InChIKeyAOKVPCLEZSPAEY-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.28
Rot. Bonds5

About N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 11339236) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
PubChem CID11339236
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc(F)cc1C(=O)c1c[nH]c2ncc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIInChI=1S/C22H18FN3O3S/c1-13-6-7-16(23)10-18(13)21(27)20-12-25-22-19(20)9-15(11-24-22)14-4-3-5-17(8-14)26-30(2,28)29/h3-12,26H,1-2H3,(H,24,25)
InChIKeyAOKVPCLEZSPAEY-UHFFFAOYSA-N
XLogP4.28
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 11339236) is N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is Cc1ccc(F)cc1C(=O)c1c[nH]c2ncc(-c3cccc(NS(C)(=O)=O)c3)cc12.
What is the InChIKey of N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
The InChIKey is AOKVPCLEZSPAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-13-6-7-16(23)10-18(13)21(27)20-12-25-22-19(20)9-15(11-24-22)14-4-3-5-17(8-14)26-30(2,28)29/h3-12,26H,1-2H3,(H,24,25).
What are the key properties of N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 11339236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).