(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C13H17ClN2O3S — CID 61143023

IUPAC(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCCCl
InChIInChI=1S/C13H17ClN2O3S/c14-6-3-7-20(18,19)16-9-11-5-2-1-4-10(11)8-12(16)13(15)17/h1-2,4-5,12H,3,6-9H2,(H2,15,17)/t12-/m0/s1
InChIKeyMHTSCSFGTOXKGT-LBPRGKRZSA-N
MW316.81 g/mol
LogP0.86
Rot. Bonds5

About (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 61143023) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID61143023
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCCCl
InChIInChI=1S/C13H17ClN2O3S/c14-6-3-7-20(18,19)16-9-11-5-2-1-4-10(11)8-12(16)13(15)17/h1-2,4-5,12H,3,6-9H2,(H2,15,17)/t12-/m0/s1
InChIKeyMHTSCSFGTOXKGT-LBPRGKRZSA-N
XLogP0.86
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 79555256
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
1-(3-chloropropylsulfonyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60958828
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
2-(2-phenylethylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523901
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935678
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935265
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 28704624

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 61143023) is (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCCCl.
What is the InChIKey of (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MHTSCSFGTOXKGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-6-3-7-20(18,19)16-9-11-5-2-1-4-10(11)8-12(16)13(15)17/h1-2,4-5,12H,3,6-9H2,(H2,15,17)/t12-/m0/s1.
What are the key properties of (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-chloropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 61143023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).