(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid

C12H15F3N2O6S — CID 70061830

IUPAC(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O4S.C2HF3O2/c1-8(10(13)14)12-17(15,16)11-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,11-12H,7H2,1H3,(H,13,14);(H,6,7)/t8-;/m0./s1
InChIKeyQXKCJPJEMXSRDK-QRPNPIFTSA-N
MW372.32 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70061830) has the molecular formula C12H15F3N2O6S and a molecular weight of 372.32 g/mol. Its IUPAC name is (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70061830
Molecular FormulaC12H15F3N2O6S
Molecular Weight372.32 g/mol
Exact Mass372.06
IUPAC Name(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N2O4S.C2HF3O2/c1-8(10(13)14)12-17(15,16)11-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,11-12H,7H2,1H3,(H,13,14);(H,6,7)/t8-;/m0./s1
InChIKeyQXKCJPJEMXSRDK-QRPNPIFTSA-N
XLogP0.72
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358
N-(methylsulfamoyl)-1-phenylmethanamine
CID 20676291
2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
CID 129050680
N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
[3-[(propan-2-ylsulfamoylamino)methyl]phenyl]methanol
CID 115969766
benzylsulfamic acid;ethane
CID 154691965
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 174941177
1-phenyl-N-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 11757924
5-[1-(benzylsulfamoylamino)ethyl]-1,3,4-thiadiazol-2-amine
CID 56886319
ethyl (2S)-2-(benzylsulfamoylcarbamoyloxy)propanoate
CID 10758791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 70061830) is (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid is C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QXKCJPJEMXSRDK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H14N2O4S.C2HF3O2/c1-8(10(13)14)12-17(15,16)11-7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,8,11-12H,7H2,1H3,(H,13,14);(H,6,7)/t8-;/m0./s1.
What are the key properties of (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 372.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfamoylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70061830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).