2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C16H17ClN2O3S — CID 110307946

IUPAC2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C16H17ClN2O3S/c1-11-15-9-13(22-2)4-3-12(15)7-8-19(11)23(20,21)14-5-6-16(17)18-10-14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyJTOMWXLQZRHVPW-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.05
Rot. Bonds3

About 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline

2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110307946) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110307946
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)c1ccc(Cl)nc1)CC2
InChIInChI=1S/C16H17ClN2O3S/c1-11-15-9-13(22-2)4-3-12(15)7-8-19(11)23(20,21)14-5-6-16(17)18-10-14/h3-6,9-11H,7-8H2,1-2H3
InChIKeyJTOMWXLQZRHVPW-UHFFFAOYSA-N
XLogP3.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110307975
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
1-(3-chlorophenyl)-7-methoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110357531
2-chloro-5-(2,3-dimethylpiperidin-1-yl)sulfonylpyridine
CID 55040373
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 110307946) is 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)C(C)N(S(=O)(=O)c1ccc(Cl)nc1)CC2.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JTOMWXLQZRHVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-11-15-9-13(22-2)4-3-12(15)7-8-19(11)23(20,21)14-5-6-16(17)18-10-14/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 352.84 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110307946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).