4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide

C19H19ClN2O5S — CID 57394596

IUPAC4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESCC1=CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N(O)C1
InChIInChI=1S/C19H19ClN2O5S/c1-13-2-11-18(19(23)22(24)12-13)21-28(25,26)17-9-7-16(8-10-17)27-15-5-3-14(20)4-6-15/h2-10,18,21,24H,11-12H2,1H3/t18-/m1/s1
InChIKeyRHVLZBAJLKIMQO-GOSISDBHSA-N
MW422.89 g/mol
LogP3.35
Rot. Bonds5

About 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (PubChem CID 57394596) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
PubChem CID57394596
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESCC1=CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N(O)C1
InChIInChI=1S/C19H19ClN2O5S/c1-13-2-11-18(19(23)22(24)12-13)21-28(25,26)17-9-7-16(8-10-17)27-15-5-3-14(20)4-6-15/h2-10,18,21,24H,11-12H2,1H3/t18-/m1/s1
InChIKeyRHVLZBAJLKIMQO-GOSISDBHSA-N
XLogP3.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.35
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-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (CID 57394596) is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is CC1=CC[C@@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N(O)C1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The InChIKey is RHVLZBAJLKIMQO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-13-2-11-18(19(23)22(24)12-13)21-28(25,26)17-9-7-16(8-10-17)27-15-5-3-14(20)4-6-15/h2-10,18,21,24H,11-12H2,1H3/t18-/m1/s1.
What are the key properties of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide has a molecular weight of 422.89 g/mol, XLogP of 3.35, 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-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is sourced from PubChem (CID 57394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).