(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C13H19N3O3S — CID 104896423

IUPAC(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESNS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H19N3O3S/c14-20(18,19)7-3-6-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12,16H,3,6-9H2,(H,15,17)(H2,14,18,19)/t12-/m0/s1
InChIKeyAWYGPKTWFBFTOM-LBPRGKRZSA-N
MW297.38 g/mol
LogP-0.50
Rot. Bonds5

About (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896423) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896423
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESNS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H19N3O3S/c14-20(18,19)7-3-6-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12,16H,3,6-9H2,(H,15,17)(H2,14,18,19)/t12-/m0/s1
InChIKeyAWYGPKTWFBFTOM-LBPRGKRZSA-N
XLogP-0.50
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896423) is (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is NS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is AWYGPKTWFBFTOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3S/c14-20(18,19)7-3-6-15-13(17)12-8-10-4-1-2-5-11(10)9-16-12/h1-2,4-5,12,16H,3,6-9H2,(H,15,17)(H2,14,18,19)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).