N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide

C22H20N2O3S — CID 70880021

IUPACN-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccccc1)c1cccc2c1CCNC2
InChIInChI=1S/C22H20N2O3S/c25-22(19-11-6-7-16-15-23-14-13-18(16)19)20-10-4-5-12-21(20)24-28(26,27)17-8-2-1-3-9-17/h1-12,23-24H,13-15H2
InChIKeyRZJZRRXVUFIXEV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide

N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide (PubChem CID 70880021) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide
PubChem CID70880021
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccccc1)c1cccc2c1CCNC2
InChIInChI=1S/C22H20N2O3S/c25-22(19-11-6-7-16-15-23-14-13-18(16)19)20-10-4-5-12-21(20)24-28(26,27)17-8-2-1-3-9-17/h1-12,23-24H,13-15H2
InChIKeyRZJZRRXVUFIXEV-UHFFFAOYSA-N
XLogP3.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5,6,7,8-tetrahydronaphthalene-1-carbonyl)phenyl]benzenesulfonamide
CID 58883559
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide;hydrochloride
CID 21271748
3-chloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 80547847
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzenesulfonamide
CID 43808517
5-(sulfamoylamino)-1,2,3,4-tetrahydroisoquinoline
CID 114959084
(2,3-difluoro-4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 107515016
(2,4-difluorophenyl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612505
N-[2-(1H-pyrazole-5-carbonyl)phenyl]benzenesulfonamide
CID 134250666
N-[2-(pyrazine-2-carbonyl)phenyl]benzenesulfonamide
CID 59788574
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
2-(benzenesulfonamido)-N-cycloheptylbenzamide
CID 126412627

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide (CID 70880021) is N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide is O=C(c1ccccc1NS(=O)(=O)c1ccccc1)c1cccc2c1CCNC2.
What is the InChIKey of N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is RZJZRRXVUFIXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-22(19-11-6-7-16-15-23-14-13-18(16)19)20-10-4-5-12-21(20)24-28(26,27)17-8-2-1-3-9-17/h1-12,23-24H,13-15H2.
What are the key properties of N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide?
N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 70880021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).