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

C17H17N3O5S — CID 57398159

IUPACN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O
InChIInChI=1S/C17H17N3O5S/c21-17-16(3-1-2-12-20(17)22)19-26(23,24)15-6-4-13(5-7-15)25-14-8-10-18-11-9-14/h1-2,4-11,16,19,22H,3,12H2/t16-/m1/s1
InChIKeyNSMCPQNAHIFGCB-MRXNPFEDSA-N
MW375.41 g/mol
LogP1.70
Rot. Bonds5

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

N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide (PubChem CID 57398159) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide
PubChem CID57398159
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O
InChIInChI=1S/C17H17N3O5S/c21-17-16(3-1-2-12-20(17)22)19-26(23,24)15-6-4-13(5-7-15)25-14-8-10-18-11-9-14/h1-2,4-11,16,19,22H,3,12H2/t16-/m1/s1
InChIKeyNSMCPQNAHIFGCB-MRXNPFEDSA-N
XLogP1.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.70
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]-4-pyridin-4-yloxybenzenesulfonamide?
The IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide (CID 57398159) is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide?
The canonical SMILES for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide is O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O.
What is the InChIKey of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide?
The InChIKey is NSMCPQNAHIFGCB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17-16(3-1-2-12-20(17)22)19-26(23,24)15-6-4-13(5-7-15)25-14-8-10-18-11-9-14/h1-2,4-11,16,19,22H,3,12H2/t16-/m1/s1.
What are the key properties of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide?
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-pyridin-4-yloxybenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 1.70, 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]-4-pyridin-4-yloxybenzenesulfonamide is sourced from PubChem (CID 57398159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).