N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide

C13H15ClN2O4S — CID 91617446

IUPACN-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Cl)cc1)[C@@H]1CC=CCN(O)C1=O
InChIInChI=1S/C13H15ClN2O4S/c1-21(19,20)16(11-7-5-10(14)6-8-11)12-4-2-3-9-15(18)13(12)17/h2-3,5-8,12,18H,4,9H2,1H3/t12-/m1/s1
InChIKeyCBTRWUJAFXWGQB-GFCCVEGCSA-N
MW330.79 g/mol
LogP1.65
Rot. Bonds3

About N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide

N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide (PubChem CID 91617446) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide
PubChem CID91617446
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC NameN-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Cl)cc1)[C@@H]1CC=CCN(O)C1=O
InChIInChI=1S/C13H15ClN2O4S/c1-21(19,20)16(11-7-5-10(14)6-8-11)12-4-2-3-9-15(18)13(12)17/h2-3,5-8,12,18H,4,9H2,1H3/t12-/m1/s1
InChIKeyCBTRWUJAFXWGQB-GFCCVEGCSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide (CID 91617446) is N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide is CS(=O)(=O)N(c1ccc(Cl)cc1)[C@@H]1CC=CCN(O)C1=O.
What is the InChIKey of N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide?
The InChIKey is CBTRWUJAFXWGQB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-21(19,20)16(11-7-5-10(14)6-8-11)12-4-2-3-9-15(18)13(12)17/h2-3,5-8,12,18H,4,9H2,1H3/t12-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide?
N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide has a molecular weight of 330.79 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]methanesulfonamide is sourced from PubChem (CID 91617446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).