N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide

C14H18N2O4S2 — CID 95569963

IUPACN,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide
SMILESCc1cc(C[S@@](=O)Cc2cccc(S(=O)(=O)N(C)C)c2)on1
InChIInChI=1S/C14H18N2O4S2/c1-11-7-13(20-15-11)10-21(17)9-12-5-4-6-14(8-12)22(18,19)16(2)3/h4-8H,9-10H2,1-3H3/t21-/m0/s1
InChIKeyWDEWTUDTHBVKPX-NRFANRHFSA-N
MW342.44 g/mol
LogP1.68
Rot. Bonds6

About N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide

N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide (PubChem CID 95569963) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide
PubChem CID95569963
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC NameN,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide
SMILESCc1cc(C[S@@](=O)Cc2cccc(S(=O)(=O)N(C)C)c2)on1
InChIInChI=1S/C14H18N2O4S2/c1-11-7-13(20-15-11)10-21(17)9-12-5-4-6-14(8-12)22(18,19)16(2)3/h4-8H,9-10H2,1-3H3/t21-/m0/s1
InChIKeyWDEWTUDTHBVKPX-NRFANRHFSA-N
XLogP1.68
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide
CID 95335895
5-[[(S)-(2-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332582
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332595
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
N-cyclohexyl-2-[(R)-[3-(dimethylsulfamoyl)phenyl]methylsulfinyl]acetamide
CID 95763029
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 56809546
3-methyl-5-(2-phenylethylsulfonylmethyl)-1,2-oxazole
CID 71941898
N-methyl-2-[(R)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 97220379
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787329
N,N-dimethylazulene-5-sulfonamide
CID 67469153

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide (CID 95569963) is N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide is Cc1cc(C[S@@](=O)Cc2cccc(S(=O)(=O)N(C)C)c2)on1.
What is the InChIKey of N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide?
The InChIKey is WDEWTUDTHBVKPX-NRFANRHFSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-11-7-13(20-15-11)10-21(17)9-12-5-4-6-14(8-12)22(18,19)16(2)3/h4-8H,9-10H2,1-3H3/t21-/m0/s1.
What are the key properties of N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide?
N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide has a molecular weight of 342.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 95569963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).