4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide

C22H32ClN3O3S2 — CID 10227995

IUPAC4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESCCCCCCN(C)CCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H32ClN3O3S2/c1-3-4-5-6-15-26(2)16-7-14-25-31(28,29)21-13-12-20(30-21)17-24-22(27)18-8-10-19(23)11-9-18/h8-13,25H,3-7,14-17H2,1-2H3,(H,24,27)
InChIKeyIYIOMWBHEHMAQN-UHFFFAOYSA-N
MW486.10 g/mol
LogP4.51
Rot. Bonds14

About 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide (PubChem CID 10227995) has the molecular formula C22H32ClN3O3S2 and a molecular weight of 486.10 g/mol. Its IUPAC name is 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide
PubChem CID10227995
Molecular FormulaC22H32ClN3O3S2
Molecular Weight486.10 g/mol
Exact Mass485.16
IUPAC Name4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESCCCCCCN(C)CCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H32ClN3O3S2/c1-3-4-5-6-15-26(2)16-7-14-25-31(28,29)21-13-12-20(30-21)17-24-22(27)18-8-10-19(23)11-9-18/h8-13,25H,3-7,14-17H2,1-2H3,(H,24,27)
InChIKeyIYIOMWBHEHMAQN-UHFFFAOYSA-N
XLogP4.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.10
LogP ≤ 54.51
H-Bond Donors ≤ 52
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 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide (CID 10227995) is 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide is CCCCCCN(C)CCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide?
The InChIKey is IYIOMWBHEHMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3S2/c1-3-4-5-6-15-26(2)16-7-14-25-31(28,29)21-13-12-20(30-21)17-24-22(27)18-8-10-19(23)11-9-18/h8-13,25H,3-7,14-17H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 486.10 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).