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

C24H28ClN3O6S — CID 54752445

IUPAC4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESO=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C24H28ClN3O6S/c25-19-4-6-20(7-5-19)34-21-8-10-22(11-9-21)35(31,32)28(14-13-26-15-17-33-18-16-26)23-3-1-2-12-27(30)24(23)29/h1-2,4-11,23,30H,3,12-18H2/t23-/m1/s1
InChIKeyYBTXAIOMVIXCOD-HSZRJFAPSA-N
MW522.02 g/mol
LogP3.00
Rot. Bonds8

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

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 54752445) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
PubChem CID54752445
Molecular FormulaC24H28ClN3O6S
Molecular Weight522.02 g/mol
Exact Mass521.14
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESO=C1[C@H](N(CCN2CCOCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C24H28ClN3O6S/c25-19-4-6-20(7-5-19)34-21-8-10-22(11-9-21)35(31,32)28(14-13-26-15-17-33-18-16-26)23-3-1-2-12-27(30)24(23)29/h1-2,4-11,23,30H,3,12-18H2/t23-/m1/s1
InChIKeyYBTXAIOMVIXCOD-HSZRJFAPSA-N
XLogP3.00
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-Chloro-phenoxy)-N-(1-hydroxy-6-morpholin-4-ylmethyl-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-(R)-yl)-benzenesulfonamide
CID 24768595
4-(4-Chloro-phenoxy)-N-(1-hydroxy-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-(R)-yl)-benzenesulfonamide
CID 54752446
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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 44455200
4-(4-chlorophenoxy)-N-(1-hydroxy-2-oxo-3-pyridinyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 44455242
4-(4-chlorophenoxy)-N-(1-hydroxy-6-methyl-2-oxo-3-pyridinyl)-N-methylbenzenesulfonamide
CID 44455298
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-3-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]benzenesulfonamide
CID 57394596
1-[4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-2-(4-chloro-phenoxy)-ethanone
CID 1074719
4-(4-chlorophenoxy)-N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]benzenesulfonamide
CID 57392866

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]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 54752445) is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is O=C1[C@H](N(CCN2CCOCC2)S(=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]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is YBTXAIOMVIXCOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c25-19-4-6-20(7-5-19)34-21-8-10-22(11-9-21)35(31,32)28(14-13-26-15-17-33-18-16-26)23-3-1-2-12-27(30)24(23)29/h1-2,4-11,23,30H,3,12-18H2/t23-/m1/s1.
What are the key properties of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 522.02 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 54752445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).