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

C23H23N5O5S — CID 110161707

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O5S/c1-2-7-19-18(22(29)26-34(32,33)21-11-6-5-10-20(21)28(30)31)14-24-23(25-19)27-13-12-16-8-3-4-9-17(16)15-27/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29)
InChIKeyMLVSNFIDAZFCHM-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.02
Rot. Bonds7

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide (PubChem CID 110161707) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
PubChem CID110161707
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O5S/c1-2-7-19-18(22(29)26-34(32,33)21-11-6-5-10-20(21)28(30)31)14-24-23(25-19)27-13-12-16-8-3-4-9-17(16)15-27/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29)
InChIKeyMLVSNFIDAZFCHM-UHFFFAOYSA-N
XLogP3.02
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161712
2-(4-benzylpiperidin-1-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide
CID 110161710
N-(2-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110161688
N-(4-chlorophenyl)sulfonyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxamide
CID 110161657
4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161706
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-ethylphenyl)sulfonylpyrimidin-4-amine
CID 50840660
2-ethyl-N-(2-nitrophenyl)sulfonyl-4-(2-propoxyphenyl)benzamide
CID 175659166
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitropyridin-2-amine
CID 80751116
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylphenyl)pyrimidine-5-carboxamide
CID 109259767

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide (CID 110161707) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide is CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
The InChIKey is MLVSNFIDAZFCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-2-7-19-18(22(29)26-34(32,33)21-11-6-5-10-20(21)28(30)31)14-24-23(25-19)27-13-12-16-8-3-4-9-17(16)15-27/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-nitrophenyl)sulfonyl-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 110161707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).