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

C17H18N2O5S2 — CID 57394607

IUPACN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIInChI=1S/C17H18N2O5S2/c1-24-13-7-5-12(6-8-13)15-9-10-16(25-15)26(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
InChIKeyAFHDVSQBDWGAQU-CQSZACIVSA-N
MW394.47 g/mol
LogP2.25
Rot. Bonds5

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

N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide (PubChem CID 57394607) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
PubChem CID57394607
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1
InChIInChI=1S/C17H18N2O5S2/c1-24-13-7-5-12(6-8-13)15-9-10-16(25-15)26(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
InChIKeyAFHDVSQBDWGAQU-CQSZACIVSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide?
The IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide (CID 57394607) is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide is COc1ccc(-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-methoxyphenyl)thiophene-2-sulfonamide?
The InChIKey is AFHDVSQBDWGAQU-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-24-13-7-5-12(6-8-13)15-9-10-16(25-15)26(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-methoxyphenyl)thiophene-2-sulfonamide?
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide has a molecular weight of 394.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 57394607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).