3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide

C16H15NO4S2 — CID 174308900

IUPAC3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide
SMILESC=C(S(=O)c1cccc(C)c1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C16H15NO4S2/c1-11-5-3-7-14(9-11)22(19)12(2)23(20,21)15-8-4-6-13(10-15)16(17)18/h3-10H,2H2,1H3,(H2,17,18)
InChIKeyBLIJLHWRRCZDQK-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.15
Rot. Bonds5

About 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide

3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide (PubChem CID 174308900) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide
PubChem CID174308900
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide
SMILESC=C(S(=O)c1cccc(C)c1)S(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C16H15NO4S2/c1-11-5-3-7-14(9-11)22(19)12(2)23(20,21)15-8-4-6-13(10-15)16(17)18/h3-10H,2H2,1H3,(H2,17,18)
InChIKeyBLIJLHWRRCZDQK-UHFFFAOYSA-N
XLogP2.15
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[2-(3-methylphenyl)sulfonyl-1-phenylethenyl]sulfinylbenzene
CID 175584955
3-methylbenzamide;2-methylpropane
CID 160767336
3-carbamoylbenzenesulfinate
CID 90016444
argon;ethane;3-methylbenzamide;molecular hydrogen
CID 144862945
(3-methylphenyl)sulfonylurea
CID 46224904
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
ethane;3-methylbenzamide;N-(2-methylphenyl)methanesulfonamide
CID 144655985
(3-carbamoylphenyl)-methylborinic acid
CID 142939435
3-methyl-5-methylsulfonylbenzamide
CID 58154492
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide?
The IUPAC name of 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide (CID 174308900) is 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide.
What is the SMILES notation for 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide?
The canonical SMILES for 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide is C=C(S(=O)c1cccc(C)c1)S(=O)(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide?
The InChIKey is BLIJLHWRRCZDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-11-5-3-7-14(9-11)22(19)12(2)23(20,21)15-8-4-6-13(10-15)16(17)18/h3-10H,2H2,1H3,(H2,17,18).
What are the key properties of 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide?
3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide is sourced from PubChem (CID 174308900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).