4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline

C18H19N3O3S — CID 118022184

IUPAC4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N3O3S/c1-20(2)25(23,24)19-14-8-6-7-13(11-14)17-12-21(3)18(22)16-10-5-4-9-15(16)17/h4-12,19H,1-3H3
InChIKeyLRXYFJZARHSHQC-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.42
Rot. Bonds4

About 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline

4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline (PubChem CID 118022184) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline.

Molecular Properties

Compound Name4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline
PubChem CID118022184
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline
SMILESCN(C)S(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N3O3S/c1-20(2)25(23,24)19-14-8-6-7-13(11-14)17-12-21(3)18(22)16-10-5-4-9-15(16)17/h4-12,19H,1-3H3
InChIKeyLRXYFJZARHSHQC-UHFFFAOYSA-N
XLogP2.42
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2072
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Enpp-1-IN-19
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3-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4877802
4-[(3-Amino-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 10808721
N-(3-Aminomethyl-2-isobutyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-6-yl)-acetamide
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US10023592, Example 29
CID 118021357

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline?
The IUPAC name of 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline (CID 118022184) is 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline.
What is the SMILES notation for 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline?
The canonical SMILES for 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline is CN(C)S(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline?
The InChIKey is LRXYFJZARHSHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-20(2)25(23,24)19-14-8-6-7-13(11-14)17-12-21(3)18(22)16-10-5-4-9-15(16)17/h4-12,19H,1-3H3.
What are the key properties of 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline?
4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline has a molecular weight of 357.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylsulfamoylamino)phenyl]-2-methyl-1-oxoisoquinoline is sourced from PubChem (CID 118022184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).