N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide

C11H17FN2O4S2 — CID 82839894

IUPACN-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)N(CCCN)c1cccc(F)c1
InChIInChI=1S/C11H17FN2O4S2/c1-19(15,16)9-20(17,18)14(7-3-6-13)11-5-2-4-10(12)8-11/h2,4-5,8H,3,6-7,9,13H2,1H3
InChIKeyVPCDUKCRKKWCFM-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.31
Rot. Bonds7

About N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide

N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide (PubChem CID 82839894) has the molecular formula C11H17FN2O4S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide
PubChem CID82839894
Molecular FormulaC11H17FN2O4S2
Molecular Weight324.40 g/mol
Exact Mass324.06
IUPAC NameN-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)N(CCCN)c1cccc(F)c1
InChIInChI=1S/C11H17FN2O4S2/c1-19(15,16)9-20(17,18)14(7-3-6-13)11-5-2-4-10(12)8-11/h2,4-5,8H,3,6-7,9,13H2,1H3
InChIKeyVPCDUKCRKKWCFM-UHFFFAOYSA-N
XLogP0.31
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-(3-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 63290337
N-(3-aminopropyl)-1,1-difluoro-N-(3-fluorophenyl)methanesulfonamide
CID 43136203
1-[3-aminopropyl(ethylsulfamoyl)amino]-3-fluorobenzene
CID 114803403
N'-(3-ethylsulfonylpropyl)-N'-(3-fluorophenyl)propane-1,3-diamine
CID 65094027
N-(3-aminopropyl)-1-cyclopropyl-N-(3-methylphenyl)methanesulfonamide
CID 64989721
1-[ethyl(sulfamoyl)amino]-3-fluorobenzene
CID 112686124
N'-[2-(diethylamino)ethyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 43319044
N-(3-aminopropyl)-N-(3-fluorophenyl)-2-methylpropanamide
CID 28767293
N'-[(3,5-difluorophenyl)methyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 104530933
1-(3-aminopropyl)-3-ethyl-1-(3-fluorophenyl)urea
CID 43164864
4-[N-(3-aminopropyl)-3-fluoroanilino]-2-methylbutan-2-ol
CID 79361728
N'-[(3,5-dimethylphenyl)methyl]-N'-(3-fluorophenyl)propane-1,3-diamine
CID 63487332

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide (CID 82839894) is N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)N(CCCN)c1cccc(F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide?
The InChIKey is VPCDUKCRKKWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O4S2/c1-19(15,16)9-20(17,18)14(7-3-6-13)11-5-2-4-10(12)8-11/h2,4-5,8H,3,6-7,9,13H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide?
N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide has a molecular weight of 324.40 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-(3-fluorophenyl)-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82839894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).