4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide

C20H18ClN3O2S — CID 113028146

IUPAC4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-17-5-8-19(9-6-17)27(25,26)23-20-10-7-18(13-22-20)24-12-11-15-3-1-2-4-16(15)14-24/h1-10,13H,11-12,14H2,(H,22,23)
InChIKeyBAHWPBJHDBQGQY-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.10
Rot. Bonds4

About 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide

4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide (PubChem CID 113028146) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
PubChem CID113028146
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O2S/c21-17-5-8-19(9-6-17)27(25,26)23-20-10-7-18(13-22-20)24-12-11-15-3-1-2-4-16(15)14-24/h1-10,13H,11-12,14H2,(H,22,23)
InChIKeyBAHWPBJHDBQGQY-UHFFFAOYSA-N
XLogP4.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
CID 113028143
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]benzenesulfonamide
CID 112983361
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 113028160
N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide
CID 110161657
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-4-fluorobenzenesulfonamide
CID 113042471
4-chloro-N-[5-(2,3-dihydroindol-1-yl)-2-pyridinyl]-3-methylbenzenesulfonamide
CID 113031845
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113026209
3-chloro-N-(5-morpholin-4-yl-2-pyridinyl)benzenesulfonamide
CID 113025354
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 113028102
4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
3,4-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024384
4-fluoro-3-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide (CID 113028146) is 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1ccc(N2CCc3ccccc3C2)cn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is BAHWPBJHDBQGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-17-5-8-19(9-6-17)27(25,26)23-20-10-7-18(13-22-20)24-12-11-15-3-1-2-4-16(15)14-24/h1-10,13H,11-12,14H2,(H,22,23).
What are the key properties of 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide?
4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 399.90 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 113028146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).