[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid

C14H19F3N2O6S — CID 174892420

IUPAC[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)CCC(OC(N)=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O4S.C2HF3O2/c13-7-9-19(16,17)8-6-11(18-12(14)15)10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11H,6-9,13H2,(H2,14,15);(H,6,7)
InChIKeyHNFWHEPYJQKBMD-UHFFFAOYSA-N
MW400.38 g/mol
LogP1.22
Rot. Bonds7

About [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid

[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid (PubChem CID 174892420) has the molecular formula C14H19F3N2O6S and a molecular weight of 400.38 g/mol. Its IUPAC name is [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid
PubChem CID174892420
Molecular FormulaC14H19F3N2O6S
Molecular Weight400.38 g/mol
Exact Mass400.09
IUPAC Name[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)CCC(OC(N)=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N2O4S.C2HF3O2/c13-7-9-19(16,17)8-6-11(18-12(14)15)10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11H,6-9,13H2,(H2,14,15);(H,6,7)
InChIKeyHNFWHEPYJQKBMD-UHFFFAOYSA-N
XLogP1.22
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-1-phenylethyl) carbamate
CID 57066991
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(4-azido-1-phenylbutyl) carbamate
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[(1S)-1-(4-bromophenyl)-3-fluoropropyl] carbamate
CID 142806697
1-phenylbut-3-enyl carbamate
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[1-phenyl-3-(1-phenylpyrrolidin-1-ium-1-yl)propyl] carbamate
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[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
4-phenyl-4-(trifluoromethoxy)butanamide
CID 70113430
3-(3-hydroxy-3-phenylpropyl)sulfonyl-1-phenylpropan-1-ol
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[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid (CID 174892420) is [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid is NCCS(=O)(=O)CCC(OC(N)=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is HNFWHEPYJQKBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S.C2HF3O2/c13-7-9-19(16,17)8-6-11(18-12(14)15)10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11H,6-9,13H2,(H2,14,15);(H,6,7).
What are the key properties of [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid?
[3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 400.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethylsulfonyl)-1-phenylpropyl] carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174892420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).