5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H19FN2O2S2 — CID 112667435

IUPAC5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C12H19FN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,7-8,14H2,1-3H3
InChIKeyNGFPSMVZWHIPET-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.66
Rot. Bonds6

About 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 112667435) has the molecular formula C12H19FN2O2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID112667435
Molecular FormulaC12H19FN2O2S2
Molecular Weight306.43 g/mol
Exact Mass306.09
IUPAC Name5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CN)ccc1F
InChIInChI=1S/C12H19FN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,7-8,14H2,1-3H3
InChIKeyNGFPSMVZWHIPET-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988542
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112657864
5-(aminomethyl)-2-fluoro-N,N-dipropylbenzenesulfonamide
CID 28716397
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559
N-(1-bromopropan-2-yl)-2,5-difluoro-N-methylbenzenesulfonamide
CID 104556434
5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106079096
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 112667435) is 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc(CN)ccc1F.
What is the InChIKey of 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is NGFPSMVZWHIPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,7-8,14H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 112667435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).