4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline

C17H14ClN2O3S- — CID 118319363

IUPAC4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline
SMILESCn1cc(-c2cc(CNS(=O)[O-])ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c1-20-10-15(12-4-2-3-5-13(12)17(20)21)14-8-11(6-7-16(14)18)9-19-24(22)23/h2-8,10,19H,9H2,1H3,(H,22,23)/p-1
InChIKeyOHJPMGRVGAYBEO-UHFFFAOYSA-M
MW361.83 g/mol
LogP2.74
Rot. Bonds4

About 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline

4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline (PubChem CID 118319363) has the molecular formula C17H14ClN2O3S- and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline.

Molecular Properties

Compound Name4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline
PubChem CID118319363
Molecular FormulaC17H14ClN2O3S-
Molecular Weight361.83 g/mol
Exact Mass361.04
IUPAC Name4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline
SMILESCn1cc(-c2cc(CNS(=O)[O-])ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H15ClN2O3S/c1-20-10-15(12-4-2-3-5-13(12)17(20)21)14-8-11(6-7-16(14)18)9-19-24(22)23/h2-8,10,19H,9H2,1H3,(H,22,23)/p-1
InChIKeyOHJPMGRVGAYBEO-UHFFFAOYSA-M
XLogP2.74
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline?
The IUPAC name of 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline (CID 118319363) is 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline.
What is the SMILES notation for 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline?
The canonical SMILES for 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline is Cn1cc(-c2cc(CNS(=O)[O-])ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline?
The InChIKey is OHJPMGRVGAYBEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O3S/c1-20-10-15(12-4-2-3-5-13(12)17(20)21)14-8-11(6-7-16(14)18)9-19-24(22)23/h2-8,10,19H,9H2,1H3,(H,22,23)/p-1.
What are the key properties of 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline?
4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline has a molecular weight of 361.83 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(sulfinatoamino)methyl]phenyl]-2-methyl-1-oxoisoquinoline is sourced from PubChem (CID 118319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).