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

C23H26ClN3O6S — CID 24768595

IUPAC4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIInChI=1S/C23H26ClN3O6S/c24-18-2-4-19(5-3-18)33-20-6-8-21(9-7-20)34(30,31)25-22-10-1-17(16-27(29)23(22)28)15-26-11-13-32-14-12-26/h1-9,22,25,29H,10-16H2/t22-/m1/s1
InChIKeyXAOJSOMIBKILNZ-JOCHJYFZSA-N
MW508.00 g/mol
LogP2.66
Rot. Bonds7

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

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (PubChem CID 24768595) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
PubChem CID24768595
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O
InChIInChI=1S/C23H26ClN3O6S/c24-18-2-4-19(5-3-18)33-20-6-8-21(9-7-20)34(30,31)25-22-10-1-17(16-27(29)23(22)28)15-26-11-13-32-14-12-26/h1-9,22,25,29H,10-16H2/t22-/m1/s1
InChIKeyXAOJSOMIBKILNZ-JOCHJYFZSA-N
XLogP2.66
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 54752445
4-(4-Chloro-phenoxy)-N-(1-hydroxy-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-(R)-yl)-benzenesulfonamide
CID 54752446
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
CID 57391082
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 57403331
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 57403332
(r)-4-(4-Chloro-phenoxy)-n-(1-hydroxy-2-oxo-piperidin-3-yl)-benzene-sulfonamide
CID 44455124
4-(4-chlorophenoxy)-N-(1-hydroxy-2-oxo-3-pyridinyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 44455196
4-(4-chlorophenoxy)-N-(1-hydroxy-2-oxo-3-pyridinyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 44455242
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
CID 57394596
N-hydroxy-1-(4-methoxyphenylsulfonyl)-4-(2-phenoxyacetyl)piperazine-2-carboxamide
CID 10551483
4-(4-chlorophenoxy)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]benzenesulfonamide
CID 57392866
XL-784 (free base)
CID 74439626

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide (CID 24768595) is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=C(CN2CCOCC2)CN1O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
The InChIKey is XAOJSOMIBKILNZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c24-18-2-4-19(5-3-18)33-20-6-8-21(9-7-20)34(30,31)25-22-10-1-17(16-27(29)23(22)28)15-26-11-13-32-14-12-26/h1-9,22,25,29H,10-16H2/t22-/m1/s1.
What are the key properties of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide has a molecular weight of 508.00 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide is sourced from PubChem (CID 24768595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).