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

C21H18ClN3O3S — CID 39753707

IUPACN-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H18ClN3O3S/c22-18-8-9-20(23-13-18)24-21(26)16-6-3-7-19(12-16)29(27,28)25-11-10-15-4-1-2-5-17(15)14-25/h1-9,12-13H,10-11,14H2,(H,23,24,26)
InChIKeyZKOLZXGLJVSAIB-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.73
Rot. Bonds4

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

N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 39753707) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID39753707
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC NameN-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H18ClN3O3S/c22-18-8-9-20(23-13-18)24-21(26)16-6-3-7-19(12-16)29(27,28)25-11-10-15-4-1-2-5-17(15)14-25/h1-9,12-13H,10-11,14H2,(H,23,24,26)
InChIKeyZKOLZXGLJVSAIB-UHFFFAOYSA-N
XLogP3.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 39753707) is N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1ccc(Cl)cn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is ZKOLZXGLJVSAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c22-18-8-9-20(23-13-18)24-21(26)16-6-3-7-19(12-16)29(27,28)25-11-10-15-4-1-2-5-17(15)14-25/h1-9,12-13H,10-11,14H2,(H,23,24,26).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 427.91 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 39753707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).