4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide

C18H17ClN2O5S — CID 54752446

IUPAC4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2/t17-/m1/s1
InChIKeyGETDIWSMCUZGCD-QGZVFWFLSA-N
MW408.86 g/mol
LogP2.96
Rot. Bonds5

About 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (PubChem CID 54752446) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
PubChem CID54752446
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2/t17-/m1/s1
InChIKeyGETDIWSMCUZGCD-QGZVFWFLSA-N
XLogP2.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (CID 54752446) is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The InChIKey is GETDIWSMCUZGCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2/t17-/m1/s1.
What are the key properties of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide has a molecular weight of 408.86 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is sourced from PubChem (CID 54752446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).