3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid

C5H9F3N2O4S — CID 114805153

IUPAC3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)3-10-15(13,14)9-2-1-4(11)12/h9-10H,1-3H2,(H,11,12)
InChIKeyYNUNSODUYSGNIT-UHFFFAOYSA-N
MW250.20 g/mol
LogP-0.55
Rot. Bonds6

About 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid

3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid (PubChem CID 114805153) has the molecular formula C5H9F3N2O4S and a molecular weight of 250.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
PubChem CID114805153
Molecular FormulaC5H9F3N2O4S
Molecular Weight250.20 g/mol
Exact Mass250.02
IUPAC Name3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
SMILESO=C(O)CCNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)3-10-15(13,14)9-2-1-4(11)12/h9-10H,1-3H2,(H,11,12)
InChIKeyYNUNSODUYSGNIT-UHFFFAOYSA-N
XLogP-0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Trifluoromethanesulfonamido)propanoic acid
CID 15673148
(2S)-2-amino-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 87289725
2-Amino-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 87289726
3-Amino-2,2-difluoropropanoic acid;3-amino-3,3-difluoropropanoic acid
CID 87333832
3-Aminopropanoic acid;2,2,2-trifluoroacetic acid
CID 88263553
3-(Trifluoromethylsulfanylamino)propanoic acid
CID 129294840
3-(1,1,2,2,3-Pentafluoropropylsulfonylamino)propanoic acid
CID 130374949
1-Amino-3-(sulfinatoamino)propane;2,2,2-trifluoroacetic acid
CID 137376499
1-Amino-2-(sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175728490
1-(Sulfamoylamino)propane;2,2,2-trifluoroacetic acid
CID 175933781
(Sulfamoylamino)ethane;2,2,2-trifluoroacetic acid
CID 175933782
3-(Difluoromethylsulfonylamino)propanoic acid
CID 28606616

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid (CID 114805153) is 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid is O=C(O)CCNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The InChIKey is YNUNSODUYSGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O4S/c6-5(7,8)3-10-15(13,14)9-2-1-4(11)12/h9-10H,1-3H2,(H,11,12).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid has a molecular weight of 250.20 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid is sourced from PubChem (CID 114805153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).