2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid

C12H23F3N2O5S — CID 87783313

IUPAC2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N2O3S.C2HF3O2/c1-3-5-8(6-4-2)16(14,15)7-9(11)10(12)13;3-2(4,5)1(6)7/h8-9H,3-7,11H2,1-2H3,(H2,12,13);(H,6,7)
InChIKeyVNEYDTDNUGDQGP-UHFFFAOYSA-N
MW364.39 g/mol
LogP0.82
Rot. Bonds8

About 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid

2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 87783313) has the molecular formula C12H23F3N2O5S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID87783313
Molecular FormulaC12H23F3N2O5S
Molecular Weight364.39 g/mol
Exact Mass364.13
IUPAC Name2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)S(=O)(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N2O3S.C2HF3O2/c1-3-5-8(6-4-2)16(14,15)7-9(11)10(12)13;3-2(4,5)1(6)7/h8-9H,3-7,11H2,1-2H3,(H2,12,13);(H,6,7)
InChIKeyVNEYDTDNUGDQGP-UHFFFAOYSA-N
XLogP0.82
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853
butane;guanidine;2,2,2-trifluoroacetic acid
CID 173066595
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
4-(2-methylpropylsulfonyl)heptane
CID 142872374
3-(trifluoromethylsulfonyl)hexanoic acid
CID 87454737
2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid
CID 175947630
1-(1,3,2-dioxaborol-2-yl)butan-1-amine;2,2,2-trifluoroacetic acid
CID 175893116
2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
CID 175106735
2-aminobutanamide;hydrochloride
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pentane;2,2,2-trifluoroacetic acid
CID 161039566

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid (CID 87783313) is 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid is CCCC(CCC)S(=O)(=O)CC(N)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VNEYDTDNUGDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O3S.C2HF3O2/c1-3-5-8(6-4-2)16(14,15)7-9(11)10(12)13;3-2(4,5)1(6)7/h8-9H,3-7,11H2,1-2H3,(H2,12,13);(H,6,7).
What are the key properties of 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid?
2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 364.39 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).