4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide

C21H19ClN2O2S — CID 112983361

IUPAC4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-5-11-21(12-6-18)27(25,26)23-19-7-9-20(10-8-19)24-14-13-16-3-1-2-4-17(16)15-24/h1-12,23H,13-15H2
InChIKeyWFCICAAFMPQTKZ-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.70
Rot. Bonds4

About 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide

4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide (PubChem CID 112983361) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
PubChem CID112983361
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c22-18-5-11-21(12-6-18)27(25,26)23-19-7-9-20(10-8-19)24-14-13-16-3-1-2-4-17(16)15-24/h1-12,23H,13-15H2
InChIKeyWFCICAAFMPQTKZ-UHFFFAOYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
CID 113028146
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-phenylbenzenesulfonamide
CID 173255445
4-chloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 112981742
2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
CID 112983357
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
CID 113028143
N-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822397
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
CID 16890212
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide (CID 112983361) is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is WFCICAAFMPQTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-18-5-11-21(12-6-18)27(25,26)23-19-7-9-20(10-8-19)24-14-13-16-3-1-2-4-17(16)15-24/h1-12,23H,13-15H2.
What are the key properties of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide?
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 398.92 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 112983361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).