(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H16ClN3O3S — CID 30397839

IUPAC(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H16ClN3O3S/c1-18-16(21)14-8-11-4-2-3-5-12(11)10-20(14)24(22,23)13-6-7-15(17)19-9-13/h2-7,9,14H,8,10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyGGZGXANKHILVGV-CQSZACIVSA-N
MW365.84 g/mol
LogP1.60
Rot. Bonds3

About (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30397839) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID30397839
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C16H16ClN3O3S/c1-18-16(21)14-8-11-4-2-3-5-12(11)10-20(14)24(22,23)13-6-7-15(17)19-9-13/h2-7,9,14H,8,10H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyGGZGXANKHILVGV-CQSZACIVSA-N
XLogP1.60
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3R)-N-methyl-2-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599334
(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009087
(3R)-2-(3-acetylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30599319
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
ethyl N-[4-[[(3R)-3-(trimethylsilyloxycarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]carbamate
CID 10743710
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11797863
(3S)-2-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2409788

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30397839) is (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GGZGXANKHILVGV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-18-16(21)14-8-11-4-2-3-5-12(11)10-20(14)24(22,23)13-6-7-15(17)19-9-13/h2-7,9,14H,8,10H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 365.84 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(6-chloro-3-pyridinyl)sulfonyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30397839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).