2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide

C23H23ClN4O3S — CID 55646962

IUPAC2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
SMILESCN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-27(2)22-21(8-5-12-25-22)26-23(29)19-14-18(9-10-20(19)24)32(30,31)28-13-11-16-6-3-4-7-17(16)15-28/h3-10,12,14H,11,13,15H2,1-2H3,(H,26,29)
InChIKeyPMXPUXXKACKIJX-UHFFFAOYSA-N
MW470.98 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide

2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide (PubChem CID 55646962) has the molecular formula C23H23ClN4O3S 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-(dimethylamino)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
PubChem CID55646962
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide
SMILESCN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl
InChIInChI=1S/C23H23ClN4O3S/c1-27(2)22-21(8-5-12-25-22)26-23(29)19-14-18(9-10-20(19)24)32(30,31)28-13-11-16-6-3-4-7-17(16)15-28/h3-10,12,14H,11,13,15H2,1-2H3,(H,26,29)
InChIKeyPMXPUXXKACKIJX-UHFFFAOYSA-N
XLogP3.80
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
N-[2-(2-amino-2-oxoethyl)phenyl]-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55604009
2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55647459
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 16553055
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,5-dimethylphenyl)-2-fluorobenzamide
CID 4279790
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 55344689
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide?
The IUPAC name of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide (CID 55646962) is 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide is CN(C)c1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide?
The InChIKey is PMXPUXXKACKIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-27(2)22-21(8-5-12-25-22)26-23(29)19-14-18(9-10-20(19)24)32(30,31)28-13-11-16-6-3-4-7-17(16)15-28/h3-10,12,14H,11,13,15H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide?
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide has a molecular weight of 470.98 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-3-pyridinyl]benzamide is sourced from PubChem (CID 55646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).