1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide

C15H16Cl2N2O3S — CID 59106408

IUPAC1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCOCC1
InChIInChI=1S/C15H16Cl2N2O3S/c1-15(4-6-22-7-5-15)19-23(20,21)10-2-3-11-12(8-10)14(17)18-9-13(11)16/h2-3,8-9,19H,4-7H2,1H3
InChIKeyOYNCQBKOPFBAPL-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.39
Rot. Bonds3

About 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide

1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide (PubChem CID 59106408) has the molecular formula C15H16Cl2N2O3S and a molecular weight of 375.28 g/mol. Its IUPAC name is 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
PubChem CID59106408
Molecular FormulaC15H16Cl2N2O3S
Molecular Weight375.28 g/mol
Exact Mass374.03
IUPAC Name1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCOCC1
InChIInChI=1S/C15H16Cl2N2O3S/c1-15(4-6-22-7-5-15)19-23(20,21)10-2-3-11-12(8-10)14(17)18-9-13(11)16/h2-3,8-9,19H,4-7H2,1H3
InChIKeyOYNCQBKOPFBAPL-UHFFFAOYSA-N
XLogP3.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-methyloxan-4-yl)pyridine-4-sulfonamide
CID 113491040
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclohexane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclohexyl)isoquinoline-7-sulfonamide
CID 160739197
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
5,6-dichloro-N-(3-methyloxolan-3-yl)pyridine-3-sulfonamide
CID 115767149
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide
CID 115756410
1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
CID 54332135
2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 54399587
6-(aminomethyl)-N-(4-methyloxan-4-yl)pyridine-3-sulfonamide
CID 114613753
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652
4-[(4-methyloxan-4-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114958460
6-chloro-N-(1-methylcyclopropyl)pyridine-3-sulfonamide
CID 115634619

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide?
The IUPAC name of 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide (CID 59106408) is 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide.
What is the SMILES notation for 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide?
The canonical SMILES for 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide is CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(Cl)c3c2)CCOCC1.
What is the InChIKey of 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide?
The InChIKey is OYNCQBKOPFBAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3S/c1-15(4-6-22-7-5-15)19-23(20,21)10-2-3-11-12(8-10)14(17)18-9-13(11)16/h2-3,8-9,19H,4-7H2,1H3.
What are the key properties of 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide?
1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide has a molecular weight of 375.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide is sourced from PubChem (CID 59106408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).