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

C17H26N4O3S — CID 3905508

IUPAC2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCCNCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C17H26N4O3S/c1-2-10-18-13-17(22)20-14-7-6-8-15(12-14)25(23,24)21-16-9-4-3-5-11-19-16/h6-8,12,18H,2-5,9-11,13H2,1H3,(H,19,21)(H,20,22)
InChIKeyKBDSCFOYHAKDHF-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.88
Rot. Bonds7

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

2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3905508) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3905508
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCCNCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C17H26N4O3S/c1-2-10-18-13-17(22)20-14-7-6-8-15(12-14)25(23,24)21-16-9-4-3-5-11-19-16/h6-8,12,18H,2-5,9-11,13H2,1H3,(H,19,21)(H,20,22)
InChIKeyKBDSCFOYHAKDHF-UHFFFAOYSA-N
XLogP1.88
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3905508) is 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CCCNCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is KBDSCFOYHAKDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-2-10-18-13-17(22)20-14-7-6-8-15(12-14)25(23,24)21-16-9-4-3-5-11-19-16/h6-8,12,18H,2-5,9-11,13H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 366.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3905508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).