4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide

C18H17ClN2O4S — CID 57396348

IUPAC4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide
SMILESO=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2O4S/c19-13-4-6-14(7-5-13)25-15-8-10-16(11-9-15)26(23,24)21-17-3-1-2-12-20-18(17)22/h1-2,4-11,17,21H,3,12H2,(H,20,22)/t17-/m1/s1
InChIKeyHVOVPPVRLMOBHI-QGZVFWFLSA-N
MW392.86 g/mol
LogP2.86
Rot. Bonds5

About 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide

4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide (PubChem CID 57396348) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide
PubChem CID57396348
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide
SMILESO=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2O4S/c19-13-4-6-14(7-5-13)25-15-8-10-16(11-9-15)26(23,24)21-17-3-1-2-12-20-18(17)22/h1-2,4-11,17,21H,3,12H2,(H,20,22)/t17-/m1/s1
InChIKeyHVOVPPVRLMOBHI-QGZVFWFLSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide (CID 57396348) is 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide is O=C1NCC=CC[C@H]1NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide?
The InChIKey is HVOVPPVRLMOBHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-13-4-6-14(7-5-13)25-15-8-10-16(11-9-15)26(23,24)21-17-3-1-2-12-20-18(17)22/h1-2,4-11,17,21H,3,12H2,(H,20,22)/t17-/m1/s1.
What are the key properties of 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide?
4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide has a molecular weight of 392.86 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-[(6R)-7-oxo-1,2,5,6-tetrahydroazepin-6-yl]benzenesulfonamide is sourced from PubChem (CID 57396348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).