5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C16H15ClN2O4S — CID 133402192

IUPAC5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1cc(N2CCc3c(Cl)cccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-13-11(10-18)3-2-4-14(13)17/h2-6,9H,7-8,10H2,1H3
InChIKeyDOQGUNXDRZJDMR-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.21
Rot. Bonds3

About 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133402192) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133402192
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCS(=O)(=O)c1cc(N2CCc3c(Cl)cccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-13-11(10-18)3-2-4-14(13)17/h2-6,9H,7-8,10H2,1H3
InChIKeyDOQGUNXDRZJDMR-UHFFFAOYSA-N
XLogP3.21
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402072
[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
CID 133437927
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
2-[(2-chlorophenyl)methyl]-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133404891
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
6-chloro-2-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 133405075
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133402192) is 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is CS(=O)(=O)c1cc(N2CCc3c(Cl)cccc3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DOQGUNXDRZJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-24(22,23)16-9-12(5-6-15(16)19(20)21)18-8-7-13-11(10-18)3-2-4-14(13)17/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 366.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133402192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).