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

C18H17ClN2O5S — CID 24852135

IUPAC4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2
InChIKeyGETDIWSMCUZGCD-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.96
Rot. Bonds5

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

4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide (PubChem CID 24852135) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide
PubChem CID24852135
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O
InChIInChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2
InChIKeyGETDIWSMCUZGCD-UHFFFAOYSA-N
XLogP2.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.96
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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Related Compounds

4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 24852485
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-(oxan-4-yl)benzenesulfonamide
CID 141068088
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
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
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
2-[4-[(4-chlorophenyl)methoxy]-3-[[(4Z,7S)-7-[(4-methylphenyl)sulfonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]methyl]phenyl]acetic acid
CID 71154001
6-chloro-N-[(3S)-1-[(2S)-1-(2,5-dihydropyrrol-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329224
4-(4-chlorophenoxy)benzenesulfonyl chloride;ethane
CID 143162061
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 7564849
1,4-bis(4-chlorophenoxy)benzene
CID 10996522

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide (CID 24852135) is 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide is O=C1C(NS(=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)benzenesulfonamide?
The InChIKey is GETDIWSMCUZGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-13-4-6-14(7-5-13)26-15-8-10-16(11-9-15)27(24,25)20-17-3-1-2-12-21(23)18(17)22/h1-2,4-11,17,20,23H,3,12H2.
What are the key properties of 4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide?
4-(4-chlorophenoxy)-N-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide has a molecular weight of 408.86 g/mol, XLogP of 2.96, 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-(1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl)benzenesulfonamide is sourced from PubChem (CID 24852135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).