N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide

C17H17N3O5S — CID 16929983

IUPACN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)19-8-7-12-5-6-15(9-14(12)11-19)18-17(21)13-3-2-4-16(10-13)20(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,18,21)
InChIKeySRFMANKYDMXVTM-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.16
Rot. Bonds4

About N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide

N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide (PubChem CID 16929983) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
PubChem CID16929983
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1
InChIInChI=1S/C17H17N3O5S/c1-26(24,25)19-8-7-12-5-6-15(9-14(12)11-19)18-17(21)13-3-2-4-16(10-13)20(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,18,21)
InChIKeySRFMANKYDMXVTM-UHFFFAOYSA-N
XLogP2.16
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930034
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide (CID 16929983) is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide is CS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2C1.
What is the InChIKey of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide?
The InChIKey is SRFMANKYDMXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-26(24,25)19-8-7-12-5-6-15(9-14(12)11-19)18-17(21)13-3-2-4-16(10-13)20(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,18,21).
What are the key properties of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide?
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide has a molecular weight of 375.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 16929983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).