N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide

C21H23N3O4S — CID 118022091

IUPACN-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H23N3O4S/c1-3-29(26,27)23-15-10-18(20(22-11-15)28-13-14-8-9-14)19-12-24(2)21(25)17-7-5-4-6-16(17)19/h4-7,10-12,14,23H,3,8-9,13H2,1-2H3
InChIKeyCFWJDFUBJRETLV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.15
Rot. Bonds7

About N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide

N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide (PubChem CID 118022091) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide
PubChem CID118022091
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H23N3O4S/c1-3-29(26,27)23-15-10-18(20(22-11-15)28-13-14-8-9-14)19-12-24(2)21(25)17-7-5-4-6-16(17)19/h4-7,10-12,14,23H,3,8-9,13H2,1-2H3
InChIKeyCFWJDFUBJRETLV-UHFFFAOYSA-N
XLogP3.15
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide with MolForge

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Related Compounds

N-(10,12-difluoro-23-methyl-22-oxo-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118138005
N-[6-(2,4-difluorophenoxy)-5-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]ethanesulfonamide
CID 137635588
N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide
CID 155558197
US10023592, Example 261
CID 118021963
US10023592, Example 127
CID 118022315
US11020381, Example 27
CID 137525419
US11020381, Example 48
CID 137525432
US11020381, Example 134
CID 137525513
US11020381, Example 53
CID 137525536
US11020381, Example 173
CID 137525621
US11020381, Example 55
CID 137525662
US11020381, Example 172
CID 137525703

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide (CID 118022091) is N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide?
The InChIKey is CFWJDFUBJRETLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-29(26,27)23-15-10-18(20(22-11-15)28-13-14-8-9-14)19-12-24(2)21(25)17-7-5-4-6-16(17)19/h4-7,10-12,14,23H,3,8-9,13H2,1-2H3.
What are the key properties of N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide?
N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylmethoxy)-5-(2-methyl-1-oxoisoquinolin-4-yl)-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 118022091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).