N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide

C19H20N2O3S — CID 164954177

IUPACN-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-19(15-5-3-14(13-22)4-6-15)21-25(23,24)18-8-7-17-12-20-10-9-16(17)11-18/h3-12,19,21-22H,2,13H2,1H3
InChIKeyICUSFUFWJHNHGO-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.16
Rot. Bonds6

About N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide

N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide (PubChem CID 164954177) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide
PubChem CID164954177
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide
SMILESCCC(NS(=O)(=O)c1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-19(15-5-3-14(13-22)4-6-15)21-25(23,24)18-8-7-17-12-20-10-9-16(17)11-18/h3-12,19,21-22H,2,13H2,1H3
InChIKeyICUSFUFWJHNHGO-UHFFFAOYSA-N
XLogP3.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide?
The IUPAC name of N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide (CID 164954177) is N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide is CCC(NS(=O)(=O)c1ccc2cnccc2c1)c1ccc(CO)cc1.
What is the InChIKey of N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide?
The InChIKey is ICUSFUFWJHNHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-19(15-5-3-14(13-22)4-6-15)21-25(23,24)18-8-7-17-12-20-10-9-16(17)11-18/h3-12,19,21-22H,2,13H2,1H3.
What are the key properties of N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide?
N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(hydroxymethyl)phenyl]propyl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 164954177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).