2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C16H16N2O4S — CID 35288166

IUPAC2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H16N2O4S/c1-12-15(18(19)20)7-4-8-16(12)23(21,22)17-10-9-13-5-2-3-6-14(13)11-17/h2-8H,9-11H2,1H3
InChIKeyOVJXRUPFHBRBRQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 35288166) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID35288166
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H16N2O4S/c1-12-15(18(19)20)7-4-8-16(12)23(21,22)17-10-9-13-5-2-3-6-14(13)11-17/h2-8H,9-11H2,1H3
InChIKeyOVJXRUPFHBRBRQ-UHFFFAOYSA-N
XLogP2.65
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 898460
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982077
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
CID 35302084
2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 35288166) is 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OVJXRUPFHBRBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-15(18(19)20)7-4-8-16(12)23(21,22)17-10-9-13-5-2-3-6-14(13)11-17/h2-8H,9-11H2,1H3.
What are the key properties of 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 332.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 35288166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).