N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide

C17H18N2O2S2 — CID 71792837

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC#CCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H18N2O2S2/c20-23(21,17-8-5-13-22-17)18-10-3-4-11-19-12-9-15-6-1-2-7-16(15)14-19/h1-2,5-8,13,18H,9-12,14H2
InChIKeyKPLIEIDDMKTXBG-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.09
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide (PubChem CID 71792837) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide
PubChem CID71792837
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC#CCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H18N2O2S2/c20-23(21,17-8-5-13-22-17)18-10-3-4-11-19-12-9-15-6-1-2-7-16(15)14-19/h1-2,5-8,13,18H,9-12,14H2
InChIKeyKPLIEIDDMKTXBG-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-4-(thiophene-2-sulfonyl)-piperazine
CID 649627
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-thienylsulfonyl)-4-piperidyl]methanone
CID 1190351
4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 3238758
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 5310439
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylthiophene-3-sulfonamide
CID 14107029
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-2-yl)ethyl)benzenesulfonamide
CID 18577861
4-[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45261822
4-[2-[(4-Methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 45265192
N-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl]thiophene-2-sulfonamide
CID 3235985
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 694184
5-Methyl-2-{[4-benzylpiperazinyl]sulfonyl}thiophene
CID 2090982
2-[(5-Bromo-2-thienyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1282336

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide (CID 71792837) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide is O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide?
The InChIKey is KPLIEIDDMKTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c20-23(21,17-8-5-13-22-17)18-10-3-4-11-19-12-9-15-6-1-2-7-16(15)14-19/h1-2,5-8,13,18H,9-12,14H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide has a molecular weight of 346.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]thiophene-2-sulfonamide is sourced from PubChem (CID 71792837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).