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

C21H22N2O2S2 — CID 16890206

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1cccs1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-6-3-15-26-21)22-13-11-17-7-9-20(10-8-17)23-14-12-18-4-1-2-5-19(18)16-23/h1-10,15,22H,11-14,16H2
InChIKeyFTDJDTMPUZSPNY-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.83
Rot. Bonds6

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

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide (PubChem CID 16890206) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
PubChem CID16890206
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1cccs1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-6-3-15-26-21)22-13-11-17-7-9-20(10-8-17)23-14-12-18-4-1-2-5-19(18)16-23/h1-10,15,22H,11-14,16H2
InChIKeyFTDJDTMPUZSPNY-UHFFFAOYSA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
CID 16890212
N-[2-[4-(azepan-1-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890340
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 16890247
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
CID 21092413
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide
CID 16890676
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
N-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide (CID 16890206) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide is O=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1cccs1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide?
The InChIKey is FTDJDTMPUZSPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c24-27(25,21-6-3-15-26-21)22-13-11-17-7-9-20(10-8-17)23-14-12-18-4-1-2-5-19(18)16-23/h1-10,15,22H,11-14,16H2.
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide has a molecular weight of 398.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 16890206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).