2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C18H17N3O3S — CID 110644273

IUPAC2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C18H17N3O3S/c1-20-25(23,24)17-6-5-14-7-8-21(12-16(14)10-17)18(22)15-4-2-3-13(9-15)11-19/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyFZXQLYSBTPWJHJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644273) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644273
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC2
InChIInChI=1S/C18H17N3O3S/c1-20-25(23,24)17-6-5-14-7-8-21(12-16(14)10-17)18(22)15-4-2-3-13(9-15)11-19/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyFZXQLYSBTPWJHJ-UHFFFAOYSA-N
XLogP1.66
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110802458
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
3-cyano-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzamide
CID 110371006

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644273) is 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC2.
What is the InChIKey of 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is FZXQLYSBTPWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20-25(23,24)17-6-5-14-7-8-21(12-16(14)10-17)18(22)15-4-2-3-13(9-15)11-19/h2-6,9-10,20H,7-8,12H2,1H3.
What are the key properties of 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 355.42 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).