N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

C22H23ClN4O3S — CID 123202614

IUPACN-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Cl)c2c1
InChIInChI=1S/C22H23ClN4O3S/c1-4-31(29,30)26-16-6-8-21(23)19(10-16)20-13-27(3)22(28)17-7-5-14(9-18(17)20)15(11-24)12-25-2/h5-13,15,24,26H,4H2,1-3H3/b24-11+,25-12+
InChIKeyLDQCMSIJLMXGIK-DHSUVYDUSA-N
MW458.97 g/mol
LogP4.05
Rot. Bonds7

About N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (PubChem CID 123202614) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
PubChem CID123202614
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILES[H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Cl)c2c1
InChIInChI=1S/C22H23ClN4O3S/c1-4-31(29,30)26-16-6-8-21(23)19(10-16)20-13-27(3)22(28)17-7-5-14(9-18(17)20)15(11-24)12-25-2/h5-13,15,24,26H,4H2,1-3H3/b24-11+,25-12+
InChIKeyLDQCMSIJLMXGIK-DHSUVYDUSA-N
XLogP4.05
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (CID 123202614) is N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is [H]/N=C/C(/C=N/C)c1ccc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Cl)c2c1.
What is the InChIKey of N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is LDQCMSIJLMXGIK-DHSUVYDUSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-4-31(29,30)26-16-6-8-21(23)19(10-16)20-13-27(3)22(28)17-7-5-14(9-18(17)20)15(11-24)12-25-2/h5-13,15,24,26H,4H2,1-3H3/b24-11+,25-12+.
What are the key properties of N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 458.97 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[6-(1-imino-3-methyliminopropan-2-yl)-2-methyl-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 123202614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).