ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate

C18H18N2O6S — CID 11731882

IUPACethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc([N+](=O)[O-])ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O6S/c1-2-26-18(21)17-16-12-14(20(22)23)9-8-13(16)10-11-19(17)27(24,25)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3
InChIKeyYHJUKLOIGZJBBK-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 11731882) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID11731882
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Nameethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc([N+](=O)[O-])ccc2CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N2O6S/c1-2-26-18(21)17-16-12-14(20(22)23)9-8-13(16)10-11-19(17)27(24,25)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3
InChIKeyYHJUKLOIGZJBBK-UHFFFAOYSA-N
XLogP2.45
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 11731882) is ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2cc([N+](=O)[O-])ccc2CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is YHJUKLOIGZJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-2-26-18(21)17-16-12-14(20(22)23)9-8-13(16)10-11-19(17)27(24,25)15-6-4-3-5-7-15/h3-9,12,17H,2,10-11H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-7-nitro-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 11731882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).