4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide

C12H17FN2O4S2 — CID 115729437

IUPAC4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
SMILESCC(CCNC(=O)c1ccc(F)c(S(N)(=O)=O)c1)S(C)=O
InChIInChI=1S/C12H17FN2O4S2/c1-8(20(2)17)5-6-15-12(16)9-3-4-10(13)11(7-9)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyPYSMQJMRMHHJAJ-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.36
Rot. Bonds6

About 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide

4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide (PubChem CID 115729437) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
PubChem CID115729437
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
SMILESCC(CCNC(=O)c1ccc(F)c(S(N)(=O)=O)c1)S(C)=O
InChIInChI=1S/C12H17FN2O4S2/c1-8(20(2)17)5-6-15-12(16)9-3-4-10(13)11(7-9)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyPYSMQJMRMHHJAJ-UHFFFAOYSA-N
XLogP0.36
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729503
5-methyl-N-(3-methylsulfinylbutyl)-4-sulfamoylthiophene-2-carboxamide
CID 115729501
2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
CID 115729445
4-bromo-N-(3-methylbutyl)-3-sulfamoylbenzamide
CID 38768051
4-fluoro-N-[(2-methylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 115590000
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
4-fluoro-N-(2-methylsulfinylpropyl)-3-sulfanylbenzamide
CID 107035456
N-ethyl-4-fluoro-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 79472536
4-fluoro-N-(2-fluorophenyl)-3-sulfamoylbenzamide
CID 38765202
2,4-difluoro-N-(2-methylsulfinylethyl)-5-sulfamoylbenzamide
CID 113480656
3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
CID 99632356
4-fluoro-N-[(2-methylcyclopentyl)methyl]-3-sulfamoylbenzamide
CID 107421023

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The IUPAC name of 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide (CID 115729437) is 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide.
What is the SMILES notation for 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The canonical SMILES for 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide is CC(CCNC(=O)c1ccc(F)c(S(N)(=O)=O)c1)S(C)=O.
What is the InChIKey of 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
The InChIKey is PYSMQJMRMHHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-8(20(2)17)5-6-15-12(16)9-3-4-10(13)11(7-9)21(14,18)19/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H2,14,18,19).
What are the key properties of 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide?
4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide has a molecular weight of 336.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide is sourced from PubChem (CID 115729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).