[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid

C20H20N2O5S — CID 118021606

IUPAC[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
SMILESCn1cc(-c2cc(NS(=O)(=O)O)ccc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O5S/c1-22-11-18(15-4-2-3-5-16(15)20(22)23)17-10-14(21-28(24,25)26)8-9-19(17)27-12-13-6-7-13/h2-5,8-11,13,21H,6-7,12H2,1H3,(H,24,25,26)
InChIKeyZFQPIVAWCFWGQS-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.21
Rot. Bonds6

About [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid

[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid (PubChem CID 118021606) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
PubChem CID118021606
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
SMILESCn1cc(-c2cc(NS(=O)(=O)O)ccc2OCC2CC2)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O5S/c1-22-11-18(15-4-2-3-5-16(15)20(22)23)17-10-14(21-28(24,25)26)8-9-19(17)27-12-13-6-7-13/h2-5,8-11,13,21H,6-7,12H2,1H3,(H,24,25,26)
InChIKeyZFQPIVAWCFWGQS-UHFFFAOYSA-N
XLogP3.21
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid?
The IUPAC name of [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid (CID 118021606) is [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid.
What is the SMILES notation for [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid?
The canonical SMILES for [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid is Cn1cc(-c2cc(NS(=O)(=O)O)ccc2OCC2CC2)c2ccccc2c1=O.
What is the InChIKey of [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid?
The InChIKey is ZFQPIVAWCFWGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-22-11-18(15-4-2-3-5-16(15)20(22)23)17-10-14(21-28(24,25)26)8-9-19(17)27-12-13-6-7-13/h2-5,8-11,13,21H,6-7,12H2,1H3,(H,24,25,26).
What are the key properties of [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid?
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid has a molecular weight of 400.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid is sourced from PubChem (CID 118021606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).