1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide

C21H21IN2O3S — CID 19601669

IUPAC1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide
SMILESCN(CCCS(C)(=O)=O)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIInChI=1S/C21H21IN2O3S/c1-24(12-7-13-28(2,26)27)21(25)19-14-15-8-3-4-9-16(15)20(23-19)17-10-5-6-11-18(17)22/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyFVHRZWSXDPYMKW-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.01
Rot. Bonds6

About 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide

1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide (PubChem CID 19601669) has the molecular formula C21H21IN2O3S and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide
PubChem CID19601669
Molecular FormulaC21H21IN2O3S
Molecular Weight508.38 g/mol
Exact Mass508.03
IUPAC Name1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide
SMILESCN(CCCS(C)(=O)=O)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIInChI=1S/C21H21IN2O3S/c1-24(12-7-13-28(2,26)27)21(25)19-14-15-8-3-4-9-16(15)20(23-19)17-10-5-6-11-18(17)22/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyFVHRZWSXDPYMKW-UHFFFAOYSA-N
XLogP4.01
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide (CID 19601669) is 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide is CN(CCCS(C)(=O)=O)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1.
What is the InChIKey of 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide?
The InChIKey is FVHRZWSXDPYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3S/c1-24(12-7-13-28(2,26)27)21(25)19-14-15-8-3-4-9-16(15)20(23-19)17-10-5-6-11-18(17)22/h3-6,8-11,14H,7,12-13H2,1-2H3.
What are the key properties of 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide?
1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide has a molecular weight of 508.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodophenyl)-N-methyl-N-(3-methylsulfonylpropyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 19601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).