N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

C25H22N4O3S — CID 129202574

IUPACN-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESO=C1NCCc2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)NC6CC6)cc5)cc34)ccc21
InChIInChI=1S/C25H22N4O3S/c30-25-21-8-3-16(11-17(21)9-10-26-25)23-14-28-24-22(23)12-18(13-27-24)15-1-6-20(7-2-15)33(31,32)29-19-4-5-19/h1-3,6-8,11-14,19,29H,4-5,9-10H2,(H,26,30)(H,27,28)
InChIKeyHTSMDKPRBZATKR-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.62
Rot. Bonds5

About N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 129202574) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
PubChem CID129202574
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESO=C1NCCc2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)NC6CC6)cc5)cc34)ccc21
InChIInChI=1S/C25H22N4O3S/c30-25-21-8-3-16(11-17(21)9-10-26-25)23-14-28-24-22(23)12-18(13-27-24)15-1-6-20(7-2-15)33(31,32)29-19-4-5-19/h1-3,6-8,11-14,19,29H,4-5,9-10H2,(H,26,30)(H,27,28)
InChIKeyHTSMDKPRBZATKR-UHFFFAOYSA-N
XLogP3.62
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (CID 129202574) is N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is O=C1NCCc2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)NC6CC6)cc5)cc34)ccc21.
What is the InChIKey of N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is HTSMDKPRBZATKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c30-25-21-8-3-16(11-17(21)9-10-26-25)23-14-28-24-22(23)12-18(13-27-24)15-1-6-20(7-2-15)33(31,32)29-19-4-5-19/h1-3,6-8,11-14,19,29H,4-5,9-10H2,(H,26,30)(H,27,28).
What are the key properties of N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 129202574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).