3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

C20H29N3O5S — CID 55754538

IUPAC3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C20H29N3O5S/c24-20(11-14-27-15-17-5-4-13-28-17)22-16-7-9-18(10-8-16)29(25,26)23-19-6-2-1-3-12-21-19/h7-10,17H,1-6,11-15H2,(H,21,23)(H,22,24)
InChIKeyOFNCJWKTRUOWBB-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.46
Rot. Bonds8

About 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide

3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (PubChem CID 55754538) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
PubChem CID55754538
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C20H29N3O5S/c24-20(11-14-27-15-17-5-4-13-28-17)22-16-7-9-18(10-8-16)29(25,26)23-19-6-2-1-3-12-21-19/h7-10,17H,1-6,11-15H2,(H,21,23)(H,22,24)
InChIKeyOFNCJWKTRUOWBB-UHFFFAOYSA-N
XLogP2.46
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55754467
3-(oxolan-2-ylmethoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55753164
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 98201302
4-(2-ethoxyphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 26267069
N-[4-(4-ethoxyphenoxy)phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55719612
2-(2-methylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 2711258
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 21174665
2-(2,3-dihydro-1H-inden-5-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 8574005
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 78882748

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide (CID 55754538) is 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is O=C(CCOCC1CCCO1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
The InChIKey is OFNCJWKTRUOWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c24-20(11-14-27-15-17-5-4-13-28-17)22-16-7-9-18(10-8-16)29(25,26)23-19-6-2-1-3-12-21-19/h7-10,17H,1-6,11-15H2,(H,21,23)(H,22,24).
What are the key properties of 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide?
3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide has a molecular weight of 423.54 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 55754538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).