2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H19ClN2O4S — CID 23523881

IUPAC2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN2O4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)30(28,29)25-14-18-4-2-1-3-17(18)13-21(25)22(26)24-27/h1-12,21,27H,13-14H2,(H,24,26)
InChIKeyGSLSWNSJTMLFSO-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 23523881) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID23523881
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClN2O4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)30(28,29)25-14-18-4-2-1-3-17(18)13-21(25)22(26)24-27/h1-12,21,27H,13-14H2,(H,24,26)
InChIKeyGSLSWNSJTMLFSO-UHFFFAOYSA-N
XLogP3.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 23523881) is 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GSLSWNSJTMLFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)30(28,29)25-14-18-4-2-1-3-17(18)13-21(25)22(26)24-27/h1-12,21,27H,13-14H2,(H,24,26).
What are the key properties of 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 442.92 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 23523881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).