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

C25H30ClN3O5S — CID 24852485

IUPAC4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESO=C1C(N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C25H30ClN3O5S/c26-20-7-9-21(10-8-20)34-22-11-13-23(14-12-22)35(32,33)29(19-18-27-15-3-1-4-16-27)24-6-2-5-17-28(31)25(24)30/h2,5,7-14,24,31H,1,3-4,6,15-19H2
InChIKeySRFKWSJTGCWGBQ-UHFFFAOYSA-N
MW520.05 g/mol
LogP4.16
Rot. Bonds8

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

4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide (PubChem CID 24852485) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
PubChem CID24852485
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Name4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
SMILESO=C1C(N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C25H30ClN3O5S/c26-20-7-9-21(10-8-20)34-22-11-13-23(14-12-22)35(32,33)29(19-18-27-15-3-1-4-16-27)24-6-2-5-17-28(31)25(24)30/h2,5,7-14,24,31H,1,3-4,6,15-19H2
InChIKeySRFKWSJTGCWGBQ-UHFFFAOYSA-N
XLogP4.16
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 57403332
4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide
CID 24852135
4-(4-chlorophenoxy)-N-(1-hydroxy-2-oxoazepan-3-yl)benzenesulfonamide;4-(4-chlorophenoxy)-N-[(6R)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;N-[(6R)-1-hydroxy-3-(morpholin-4-ylmethyl)-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-(4-methylphenoxy)benzenesulfonamide;N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide;N-(1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl)-5-[2-(4-methylphenyl)ethynyl]-N-(2-morpholin-4-ylethyl)thiophene-2-sulfonamide
CID 159309841
N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide
CID 91617446
(2S)-2-[(3S)-3-[(3-amino-3-oxopropyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-ylpropanamide
CID 10240164
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42700349
N-methyl-4-propan-2-yloxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753645
4-ethoxy-N-pyrrolidin-3-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 146065088
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 94876787
4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
N-[4-(4-chlorophenoxy)phenyl]-1-hydroxy-N-(2-morpholin-4-ylethyl)-2-oxopyridine-3-sulfonamide
CID 24852488

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide (CID 24852485) is 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide is O=C1C(N(CCN2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
The InChIKey is SRFKWSJTGCWGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c26-20-7-9-21(10-8-20)34-22-11-13-23(14-12-22)35(32,33)29(19-18-27-15-3-1-4-16-27)24-6-2-5-17-28(31)25(24)30/h2,5,7-14,24,31H,1,3-4,6,15-19H2.
What are the key properties of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide?
4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide has a molecular weight of 520.05 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 24852485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).