2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline

C17H17ClN2O6S — CID 71040445

IUPAC2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C17H17ClN2O6S/c1-25-12-7-11-5-6-19(10-14(11)17(8-12)26-2)27(23,24)13-3-4-15(18)16(9-13)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyXCRNKHNTHJFEDL-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.01
Rot. Bonds5

About 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 71040445) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID71040445
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C17H17ClN2O6S/c1-25-12-7-11-5-6-19(10-14(11)17(8-12)26-2)27(23,24)13-3-4-15(18)16(9-13)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyXCRNKHNTHJFEDL-UHFFFAOYSA-N
XLogP3.01
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.01
H-Bond Donors ≤ 50
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-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
CID 4125363
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
N-(4-chloro-3-nitrophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200427
1-(4-chloro-3-nitrophenyl)sulfonyl-6-methoxyindole
CID 71493853
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
2-(4-iodophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3750645
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 71040445) is 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is XCRNKHNTHJFEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-25-12-7-11-5-6-19(10-14(11)17(8-12)26-2)27(23,24)13-3-4-15(18)16(9-13)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 412.85 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).