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

C22H25N3O4S — CID 55577334

IUPAC4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESC=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-15-29-19-12-10-17(11-13-19)22(26)24-18-7-6-8-20(16-18)30(27,28)25-21-9-4-3-5-14-23-21/h2,6-8,10-13,16H,1,3-5,9,14-15H2,(H,23,25)(H,24,26)
InChIKeyYUQBZBVQNDHRCX-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.75
Rot. Bonds7

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

4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 55577334) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID55577334
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESC=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-15-29-19-12-10-17(11-13-19)22(26)24-18-7-6-8-20(16-18)30(27,28)25-21-9-4-3-5-14-23-21/h2,6-8,10-13,16H,1,3-5,9,14-15H2,(H,23,25)(H,24,26)
InChIKeyYUQBZBVQNDHRCX-UHFFFAOYSA-N
XLogP3.75
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 31528464
4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24645853
2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-6-carboxamide
CID 24514431
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
3-[(3-methylphenyl)methoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 29283435
4-(3,5-dimethylpyrazol-1-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26184919
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
CID 4826708
4-bromo-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethoxybenzamide
CID 17497520
2-[benzyl(prop-2-enyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55598443
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55390832

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 55577334) is 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is C=CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is YUQBZBVQNDHRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-15-29-19-12-10-17(11-13-19)22(26)24-18-7-6-8-20(16-18)30(27,28)25-21-9-4-3-5-14-23-21/h2,6-8,10-13,16H,1,3-5,9,14-15H2,(H,23,25)(H,24,26).
What are the key properties of 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 55577334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).