4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide

C23H21N3O6S — CID 4125363

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O6S/c1-32-19-8-11-21(22(14-19)26(28)29)24-23(27)17-6-9-20(10-7-17)33(30,31)25-13-12-16-4-2-3-5-18(16)15-25/h2-11,14H,12-13,15H2,1H3,(H,24,27)
InChIKeyUXLRCENZUGEFPQ-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.60
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide (PubChem CID 4125363) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
PubChem CID4125363
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O6S/c1-32-19-8-11-21(22(14-19)26(28)29)24-23(27)17-6-9-20(10-7-17)33(30,31)25-13-12-16-4-2-3-5-18(16)15-25/h2-11,14H,12-13,15H2,1H3,(H,24,27)
InChIKeyUXLRCENZUGEFPQ-UHFFFAOYSA-N
XLogP3.60
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2158937
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 5253858
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 3497381
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 23958771
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
N-(4-methoxy-2-nitrophenyl)-3-(phenylsulfamoyl)benzamide
CID 19257356
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide (CID 4125363) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide is COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide?
The InChIKey is UXLRCENZUGEFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-32-19-8-11-21(22(14-19)26(28)29)24-23(27)17-6-9-20(10-7-17)33(30,31)25-13-12-16-4-2-3-5-18(16)15-25/h2-11,14H,12-13,15H2,1H3,(H,24,27).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide has a molecular weight of 467.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide is sourced from PubChem (CID 4125363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).