N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H18N2O3S2 — CID 5096953

IUPACN,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H18N2O3S2/c1-17(2)16(19)14-10-12-6-3-4-7-13(12)11-18(14)23(20,21)15-8-5-9-22-15/h3-9,14H,10-11H2,1-2H3
InChIKeyAERIMUBSDFJCHT-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.95
Rot. Bonds3

About N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 5096953) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID5096953
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC NameN,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C16H18N2O3S2/c1-17(2)16(19)14-10-12-6-3-4-7-13(12)11-18(14)23(20,21)15-8-5-9-22-15/h3-9,14H,10-11H2,1-2H3
InChIKeyAERIMUBSDFJCHT-UHFFFAOYSA-N
XLogP1.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-Dimethylphenyl)sulfonyl]-4-(thien-2-ylcarbonyl)piperazine
CID 1262770
2-(2-Thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 2938689
2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 16298387
2-{[1-(Thien-2-ylsulfonyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3236597
N~1~-benzyl-N~1~-methyl-N~2~-(thien-2-ylsulfonyl)valinamide
CID 6619218
Phenyl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2524719
Azepan-1-yl-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-3-yl]-methanone
CID 647556
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-thienylsulfonyl)-4-piperidyl]methanone
CID 1190351
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 2161272
Ethyl ({[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)acetate
CID 2937314
N-methyl-1-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999692
N-methyl-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 4013980

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 5096953) is N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AERIMUBSDFJCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-17(2)16(19)14-10-12-6-3-4-7-13(12)11-18(14)23(20,21)15-8-5-9-22-15/h3-9,14H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 5096953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).