2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione

C25H19ClN2O4S — CID 122193901

IUPAC2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19ClN2O4S/c26-22-23(25(30)21-8-4-3-7-20(21)24(22)29)27-18-9-11-19(12-10-18)33(31,32)28-14-13-16-5-1-2-6-17(16)15-28/h1-12,27H,13-15H2
InChIKeyRISYDKGLMVEQNI-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.38
Rot. Bonds4

About 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione

2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione (PubChem CID 122193901) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
PubChem CID122193901
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC Name2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C25H19ClN2O4S/c26-22-23(25(30)21-8-4-3-7-20(21)24(22)29)27-18-9-11-19(12-10-18)33(31,32)28-14-13-16-5-1-2-6-17(16)15-28/h1-12,27H,13-15H2
InChIKeyRISYDKGLMVEQNI-UHFFFAOYSA-N
XLogP4.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione (CID 122193901) is 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione is O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione?
The InChIKey is RISYDKGLMVEQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c26-22-23(25(30)21-8-4-3-7-20(21)24(22)29)27-18-9-11-19(12-10-18)33(31,32)28-14-13-16-5-1-2-6-17(16)15-28/h1-12,27H,13-15H2.
What are the key properties of 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione?
2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione has a molecular weight of 478.96 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 122193901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).