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

C12H18N2O3S — CID 11208994

IUPACN-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C12H18N2O3S/c1-2-14-18(16,17)12-4-3-9-5-11(8-15)13-7-10(9)6-12/h3-4,6,11,13-15H,2,5,7-8H2,1H3
InChIKeyBQAMDBFYEVANDN-UHFFFAOYSA-N
MW270.35 g/mol
LogP-0.01
Rot. Bonds4

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

N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11208994) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11208994
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESCCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIInChI=1S/C12H18N2O3S/c1-2-14-18(16,17)12-4-3-9-5-11(8-15)13-7-10(9)6-12/h3-4,6,11,13-15H,2,5,7-8H2,1H3
InChIKeyBQAMDBFYEVANDN-UHFFFAOYSA-N
XLogP-0.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10263774
3-(hydroxymethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11313333
3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10108068
3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10634951
N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11196556
3-(fluoromethyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11244672
(7-Methanesulfonyl-1,2,3,4-tetrahydro-isoquinolin-3-yl)-methanol
CID 10331921
N-(2-ethoxyethyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10425899
[7-(Thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanol
CID 11209657
3-Hydroxymethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid propylamide
CID 11232465
(R)-3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid ethylamide
CID 11312887
3-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11325218

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11208994) is N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is CCNS(=O)(=O)c1ccc2c(c1)CNC(CO)C2.
What is the InChIKey of N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is BQAMDBFYEVANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-14-18(16,17)12-4-3-9-5-11(8-15)13-7-10(9)6-12/h3-4,6,11,13-15H,2,5,7-8H2,1H3.
What are the key properties of N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 270.35 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11208994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).