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

C17H22N2O2S2 — CID 58859301

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H22N2O2S2/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,3-4,9-12,14H2
InChIKeyBWKDCTPXMHHBRM-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.86
Rot. Bonds7

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide (PubChem CID 58859301) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
PubChem CID58859301
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccs1
InChIInChI=1S/C17H22N2O2S2/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,3-4,9-12,14H2
InChIKeyBWKDCTPXMHHBRM-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]thiophene-2-sulfonamide;hydrochloride
CID 21092413
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 91007223
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[2-(4-benzylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 34247451
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092238
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide (CID 58859301) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccs1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide?
The InChIKey is BWKDCTPXMHHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/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,3-4,9-12,14H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide has a molecular weight of 350.51 g/mol, XLogP of 2.86, 7 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)butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58859301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).