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

C17H18N2O4S2 — CID 57401585

IUPACN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIInChI=1S/C17H18N2O4S2/c1-12-5-7-13(8-6-12)15-9-10-16(24-15)25(22,23)18-14-4-2-3-11-19(21)17(14)20/h2-3,5-10,14,18,21H,4,11H2,1H3/t14-/m1/s1
InChIKeyCUGNLRWAORUYPI-CQSZACIVSA-N
MW378.48 g/mol
LogP2.55
Rot. Bonds4

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

N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide (PubChem CID 57401585) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide
PubChem CID57401585
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIInChI=1S/C17H18N2O4S2/c1-12-5-7-13(8-6-12)15-9-10-16(24-15)25(22,23)18-14-4-2-3-11-19(21)17(14)20/h2-3,5-10,14,18,21H,4,11H2,1H3/t14-/m1/s1
InChIKeyCUGNLRWAORUYPI-CQSZACIVSA-N
XLogP2.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.55
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide (CID 57401585) is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1.
What is the InChIKey of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide?
The InChIKey is CUGNLRWAORUYPI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-12-5-7-13(8-6-12)15-9-10-16(24-15)25(22,23)18-14-4-2-3-11-19(21)17(14)20/h2-3,5-10,14,18,21H,4,11H2,1H3/t14-/m1/s1.
What are the key properties of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide?
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide has a molecular weight of 378.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 57401585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).