(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide

C20H26N2O3S2 — CID 94038343

IUPAC(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
SMILESC[C@H](SCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H26N2O3S2/c1-16(20(23)22(4)14-17-9-6-5-7-10-17)26-15-18-11-8-12-19(13-18)27(24,25)21(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1
InChIKeyGQOQVWXGGCSUDP-INIZCTEOSA-N
MW406.57 g/mol
LogP3.22
Rot. Bonds8

About (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide

(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide (PubChem CID 94038343) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
PubChem CID94038343
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
SMILESC[C@H](SCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H26N2O3S2/c1-16(20(23)22(4)14-17-9-6-5-7-10-17)26-15-18-11-8-12-19(13-18)27(24,25)21(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1
InChIKeyGQOQVWXGGCSUDP-INIZCTEOSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 56807991
N-cyclopropyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]propanamide
CID 56811597
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666770
N-[(2-chlorophenyl)methyl]-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]propanamide
CID 46634049
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 56809546
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-(1-phenylethyl)acetamide
CID 43000872
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976265
N,N-dimethyl-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenesulfonamide
CID 35064015
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide (CID 94038343) is (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide is C[C@H](SCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide?
The InChIKey is GQOQVWXGGCSUDP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-16(20(23)22(4)14-17-9-6-5-7-10-17)26-15-18-11-8-12-19(13-18)27(24,25)21(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide?
(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide has a molecular weight of 406.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide is sourced from PubChem (CID 94038343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).