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

C25H31ClN4O5S — CID 57403332

IUPAC4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-27-14-16-28(17-15-27)18-19-30(24-4-2-3-13-29(32)25(24)31)36(33,34)23-11-9-22(10-12-23)35-21-7-5-20(26)6-8-21/h2-3,5-12,24,32H,4,13-19H2,1H3/t24-/m1/s1
InChIKeyZODGWBSBSVHUNW-XMMPIXPASA-N
MW535.07 g/mol
LogP2.92
Rot. Bonds8

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

4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 57403332) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID57403332
Molecular FormulaC25H31ClN4O5S
Molecular Weight535.07 g/mol
Exact Mass534.17
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C25H31ClN4O5S/c1-27-14-16-28(17-15-27)18-19-30(24-4-2-3-13-29(32)25(24)31)36(33,34)23-11-9-22(10-12-23)35-21-7-5-20(26)6-8-21/h2-3,5-12,24,32H,4,13-19H2,1H3/t24-/m1/s1
InChIKeyZODGWBSBSVHUNW-XMMPIXPASA-N
XLogP2.92
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 52.92
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-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-(1-hydroxy-2-oxo-3-pyridinyl)-N-methylbenzenesulfonamide
CID 24852048
(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-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 44455240
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

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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 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) is 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is CN1CCN(CCN([C@@H]2CC=CCN(O)C2=O)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is ZODGWBSBSVHUNW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31ClN4O5S/c1-27-14-16-28(17-15-27)18-19-30(24-4-2-3-13-29(32)25(24)31)36(33,34)23-11-9-22(10-12-23)35-21-7-5-20(26)6-8-21/h2-3,5-12,24,32H,4,13-19H2,1H3/t24-/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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 535.07 g/mol, XLogP of 2.92, 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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 57403332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).