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

C16H15ClN2O4S2 — CID 57398160

IUPAC5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIInChI=1S/C16H15ClN2O4S2/c17-12-6-4-11(5-7-12)14-8-9-15(24-14)25(22,23)18-13-3-1-2-10-19(21)16(13)20/h1-2,4-9,13,18,21H,3,10H2/t13-/m1/s1
InChIKeyKTGKATYAFOIELE-CYBMUJFWSA-N
MW398.89 g/mol
LogP2.89
Rot. Bonds4

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

5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide (PubChem CID 57398160) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide
PubChem CID57398160
Molecular FormulaC16H15ClN2O4S2
Molecular Weight398.89 g/mol
Exact Mass398.02
IUPAC Name5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O
InChIInChI=1S/C16H15ClN2O4S2/c17-12-6-4-11(5-7-12)14-8-9-15(24-14)25(22,23)18-13-3-1-2-10-19(21)16(13)20/h1-2,4-9,13,18,21H,3,10H2/t13-/m1/s1
InChIKeyKTGKATYAFOIELE-CYBMUJFWSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide (CID 57398160) is 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide is O=C1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC=CCN1O.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide?
The InChIKey is KTGKATYAFOIELE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c17-12-6-4-11(5-7-12)14-8-9-15(24-14)25(22,23)18-13-3-1-2-10-19(21)16(13)20/h1-2,4-9,13,18,21H,3,10H2/t13-/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide?
5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide has a molecular weight of 398.89 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 57398160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).