3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C13H20N2O3S — CID 11232465

IUPAC3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C13H20N2O3S/c1-2-5-15-19(17,18)13-4-3-10-6-12(9-16)14-8-11(10)7-13/h3-4,7,12,14-16H,2,5-6,8-9H2,1H3
InChIKeyCWHSPWXUVHBXES-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.38
Rot. Bonds5

About 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11232465) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11232465
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C13H20N2O3S/c1-2-5-15-19(17,18)13-4-3-10-6-12(9-16)14-8-11(10)7-13/h3-4,7,12,14-16H,2,5-6,8-9H2,1H3
InChIKeyCWHSPWXUVHBXES-UHFFFAOYSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11232465) is 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2.
What is the InChIKey of 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is CWHSPWXUVHBXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-5-15-19(17,18)13-4-3-10-6-12(9-16)14-8-11(10)7-13/h3-4,7,12,14-16H,2,5-6,8-9H2,1H3.
What are the key properties of 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).