N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide

C20H18N2O3S2 — CID 55786880

IUPACN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3S2/c23-20(22-11-10-15-5-1-2-6-17(15)14-22)16-7-3-8-18(13-16)21-27(24,25)19-9-4-12-26-19/h1-9,12-13,21H,10-11,14H2
InChIKeyJMYJPNXPTYQHSV-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.75
Rot. Bonds4

About N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide

N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide (PubChem CID 55786880) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
PubChem CID55786880
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3S2/c23-20(22-11-10-15-5-1-2-6-17(15)14-22)16-7-3-8-18(13-16)21-27(24,25)19-9-4-12-26-19/h1-9,12-13,21H,10-11,14H2
InChIKeyJMYJPNXPTYQHSV-UHFFFAOYSA-N
XLogP3.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 3949751
(2R)-1-[3-(thiophen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370582
N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55794078
N-[3-[4-(thiomorpholine-4-carbonyl)-1,3-thiazolidine-3-carbonyl]phenyl]thiophene-2-sulfonamide
CID 155947417
N-[3-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]thiophene-2-sulfonamide
CID 55924296
N-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120814349
N-[3-(2,5-dimethylmorpholine-4-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55831038
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 119540689
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
CID 889511
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide (CID 55786880) is N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide is O=C(c1cccc(NS(=O)(=O)c2cccs2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is JMYJPNXPTYQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-20(22-11-10-15-5-1-2-6-17(15)14-22)16-7-3-8-18(13-16)21-27(24,25)19-9-4-12-26-19/h1-9,12-13,21H,10-11,14H2.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide?
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 55786880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).