3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

C21H28N2O4S2 — CID 34566091

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16(2)23-29(25,26)15-18-7-5-4-6-17(18)14-22-21(24)12-13-28-20-10-8-19(27-3)9-11-20/h4-11,16,23H,12-15H2,1-3H3,(H,22,24)
InChIKeyFKLOKIXSURAGKT-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.32
Rot. Bonds11

About 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (PubChem CID 34566091) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
PubChem CID34566091
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(SCCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16(2)23-29(25,26)15-18-7-5-4-6-17(18)14-22-21(24)12-13-28-20-10-8-19(27-3)9-11-20/h4-11,16,23H,12-15H2,1-3H3,(H,22,24)
InChIKeyFKLOKIXSURAGKT-UHFFFAOYSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 119307081
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
N-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55745595
N-(2-hydroxypropyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 78828527
2-cyclopentyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 18121313
3-(4-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 18121351
2-(4-anilinophenoxy)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 24560717
2-[4-(4-methylphenoxy)phenoxy]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 24633534
2-methoxy-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 18121295
1-naphthalen-1-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 24616463
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide (CID 34566091) is 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is COc1ccc(SCCC(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
The InChIKey is FKLOKIXSURAGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16(2)23-29(25,26)15-18-7-5-4-6-17(18)14-22-21(24)12-13-28-20-10-8-19(27-3)9-11-20/h4-11,16,23H,12-15H2,1-3H3,(H,22,24).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide has a molecular weight of 436.60 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 34566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).