N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide

C21H19ClN4O3S — CID 110161657

IUPACN-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-14-19(20(27)25-30(28,29)18-8-6-17(22)7-9-18)12-23-21(24-14)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,25,27)
InChIKeyXKCOJMLKVRUKPS-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.12
Rot. Bonds4

About N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide

N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110161657) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide
PubChem CID110161657
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-14-19(20(27)25-30(28,29)18-8-6-17(22)7-9-18)12-23-21(24-14)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,25,27)
InChIKeyXKCOJMLKVRUKPS-UHFFFAOYSA-N
XLogP3.12
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide (CID 110161657) is N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide is Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is XKCOJMLKVRUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-14-19(20(27)25-30(28,29)18-8-6-17(22)7-9-18)12-23-21(24-14)26-11-10-15-4-2-3-5-16(15)13-26/h2-9,12H,10-11,13H2,1H3,(H,25,27).
What are the key properties of N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide?
N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110161657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).