4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide

C20H23N3O4S — CID 4611588

IUPAC4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-17-11-9-15(10-12-17)20(24)22-16-6-5-7-18(14-16)28(25,26)23-19-8-3-2-4-13-21-19/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyBRXRRAWRHYYBJO-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.20
Rot. Bonds5

About 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide

4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 4611588) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID4611588
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-17-11-9-15(10-12-17)20(24)22-16-6-5-7-18(14-16)28(25,26)23-19-8-3-2-4-13-21-19/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyBRXRRAWRHYYBJO-UHFFFAOYSA-N
XLogP3.20
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 4611588) is 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is BRXRRAWRHYYBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-17-11-9-15(10-12-17)20(24)22-16-6-5-7-18(14-16)28(25,26)23-19-8-3-2-4-13-21-19/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 4611588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).