(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C13H19N3O3S — CID 104896151

IUPAC(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-7-6-14-13(17)12-8-10-4-2-3-5-11(10)9-15-12/h2-5,12,15-16H,6-9H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyIFKSTBYARYQZQH-LBPRGKRZSA-N
MW297.38 g/mol
LogP-0.63
Rot. Bonds5

About (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 104896151) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID104896151
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-7-6-14-13(17)12-8-10-4-2-3-5-11(10)9-15-12/h2-5,12,15-16H,6-9H2,1H3,(H,14,17)/t12-/m0/s1
InChIKeyIFKSTBYARYQZQH-LBPRGKRZSA-N
XLogP-0.63
TPSA87.30 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 ≤ 5-0.63
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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Related Compounds

(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
(3S)-N-[2-[methyl(propan-2-yl)amino]ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896465
(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 104896151) is (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is IFKSTBYARYQZQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-20(18,19)16-7-6-14-13(17)12-8-10-4-2-3-5-11(10)9-15-12/h2-5,12,15-16H,6-9H2,1H3,(H,14,17)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 104896151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).