2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide

C24H23ClN2O4S — CID 16553055

IUPAC2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-16-7-10-23(31-2)22(13-16)26-24(28)20-14-19(8-9-21(20)25)32(29,30)27-12-11-17-5-3-4-6-18(17)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)
InChIKeyVODXJMKPCQZWHU-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.66
Rot. Bonds5

About 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide

2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide (PubChem CID 16553055) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
PubChem CID16553055
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
SMILESCOc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-16-7-10-23(31-2)22(13-16)26-24(28)20-14-19(8-9-21(20)25)32(29,30)27-12-11-17-5-3-4-6-18(17)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28)
InChIKeyVODXJMKPCQZWHU-UHFFFAOYSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 4279790
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
CID 55646962
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92679944
N-(5-chloro-2-methoxyphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 4781950
N-(2-chlorophenyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 18195774

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide?
The IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide (CID 16553055) is 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide is COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide?
The InChIKey is VODXJMKPCQZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-16-7-10-23(31-2)22(13-16)26-24(28)20-14-19(8-9-21(20)25)32(29,30)27-12-11-17-5-3-4-6-18(17)15-27/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,28).
What are the key properties of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide?
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide has a molecular weight of 470.98 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide is sourced from PubChem (CID 16553055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).