N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide

C21H27FN2O3S2 — CID 20968650

IUPACN-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
SMILESCCCCSCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h5-12,24H,2-4,13-16H2,1H3,(H,23,25)
InChIKeyLTLJQSPXRMTNOL-UHFFFAOYSA-N
MW438.59 g/mol
LogP3.96
Rot. Bonds12

About N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide

N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide (PubChem CID 20968650) has the molecular formula C21H27FN2O3S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
PubChem CID20968650
Molecular FormulaC21H27FN2O3S2
Molecular Weight438.59 g/mol
Exact Mass438.14
IUPAC NameN-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
SMILESCCCCSCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h5-12,24H,2-4,13-16H2,1H3,(H,23,25)
InChIKeyLTLJQSPXRMTNOL-UHFFFAOYSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methylsulfamoyl]-N-(3-methoxypropyl)benzamide
CID 109059819
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710
N-[(4-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)sulfonylamino]methyl]benzamide
CID 3311699
N-butyl-4-[(naphthalen-2-ylsulfonylamino)methyl]benzamide
CID 8574875
N-butyl-4-(pentylsulfamoyl)benzamide
CID 109058608
4-[3-(dimethylamino)propylsulfamoyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 109060291
N-(3-methoxypropyl)-4-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 109059815
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
4-(butylsulfamoyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 109058697
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 26635661
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
4-fluoro-N-[[4-[[(2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521819

Frequently Asked Questions

What is the IUPAC name of N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide (CID 20968650) is N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide is CCCCSCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide?
The InChIKey is LTLJQSPXRMTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h5-12,24H,2-4,13-16H2,1H3,(H,23,25).
What are the key properties of N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide?
N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide has a molecular weight of 438.59 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylsulfanylpropyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 20968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).