2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid

C9H19F3N2O4S — CID 175947630

IUPAC2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid
SMILESCCCCCC(C)NS(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H18N2O2S.C2HF3O2/c1-3-4-5-6-7(2)9-12(8,10)11;3-2(4,5)1(6)7/h7,9H,3-6H2,1-2H3,(H2,8,10,11);(H,6,7)
InChIKeyCXXTZOVXXWBJHS-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.38
Rot. Bonds6

About 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid

2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid (PubChem CID 175947630) has the molecular formula C9H19F3N2O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid
PubChem CID175947630
Molecular FormulaC9H19F3N2O4S
Molecular Weight308.32 g/mol
Exact Mass308.10
IUPAC Name2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid
SMILESCCCCCC(C)NS(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H18N2O2S.C2HF3O2/c1-3-4-5-6-7(2)9-12(8,10)11;3-2(4,5)1(6)7/h7,9H,3-6H2,1-2H3,(H2,8,10,11);(H,6,7)
InChIKeyCXXTZOVXXWBJHS-UHFFFAOYSA-N
XLogP1.38
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
1-hydroxy-4-(sulfamoylamino)pentane
CID 112698307
N-(methylsulfamoyl)octan-2-amine
CID 167189143
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
1-fluoro-1-(sulfamoylamino)octane
CID 175079417
pentane;2,2,2-trifluoroacetic acid
CID 161039566
2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
CID 175106735
2-ethyl-2-(heptan-2-ylamino)butanoic acid
CID 114996703
2-amino-N-heptan-2-ylethanesulfonamide
CID 61456790

Frequently Asked Questions

What is the IUPAC name of 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid (CID 175947630) is 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid is CCCCCC(C)NS(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid?
The InChIKey is CXXTZOVXXWBJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O2S.C2HF3O2/c1-3-4-5-6-7(2)9-12(8,10)11;3-2(4,5)1(6)7/h7,9H,3-6H2,1-2H3,(H2,8,10,11);(H,6,7).
What are the key properties of 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid?
2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid has a molecular weight of 308.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfamoylamino)heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175947630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).