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

C11H14N2O3S — CID 103287323

IUPAC(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H14N2O3S/c1-17(15,16)13-11(14)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyINPAFXHEVUICCO-JTQLQIEISA-N
MW254.31 g/mol
LogP-0.22
Rot. Bonds2

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

(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 103287323) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID103287323
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C11H14N2O3S/c1-17(15,16)13-11(14)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyINPAFXHEVUICCO-JTQLQIEISA-N
XLogP-0.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103307530
(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896151
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 93451421
N-methylsulfonyl-2,3-dihydro-1H-indole-2-carboxamide
CID 103287754
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
N-(3-ethylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 65038594
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 103287323) is (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is INPAFXHEVUICCO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17(15,16)13-11(14)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 254.31 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 103287323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).