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

C22H19ClN2O3S — CID 1087744

IUPAC2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c23-21-8-4-3-7-20(21)22(26)24-18-9-11-19(12-10-18)29(27,28)25-14-13-16-5-1-2-6-17(16)15-25/h1-12H,13-15H2,(H,24,26)
InChIKeyCSHRUVUIATVTOI-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.34
Rot. Bonds4

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

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide (PubChem CID 1087744) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
PubChem CID1087744
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1Cl
InChIInChI=1S/C22H19ClN2O3S/c23-21-8-4-3-7-20(21)22(26)24-18-9-11-19(12-10-18)29(27,28)25-14-13-16-5-1-2-6-17(16)15-25/h1-12H,13-15H2,(H,24,26)
InChIKeyCSHRUVUIATVTOI-UHFFFAOYSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1010360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide (CID 1087744) is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide?
The InChIKey is CSHRUVUIATVTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-21-8-4-3-7-20(21)22(26)24-18-9-11-19(12-10-18)29(27,28)25-14-13-16-5-1-2-6-17(16)15-25/h1-12H,13-15H2,(H,24,26).
What are the key properties of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide?
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide has a molecular weight of 426.93 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 1087744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).