3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide

C9H14F3N3O2S — CID 112740826

IUPAC3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CC(Nn1cccc1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-14(2)18(16,17)7-8(9(10,11)12)13-15-5-3-4-6-15/h3-6,8,13H,7H2,1-2H3
InChIKeyKLQNNUWOHOIPTK-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.85
Rot. Bonds5

About 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide

3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide (PubChem CID 112740826) has the molecular formula C9H14F3N3O2S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide
PubChem CID112740826
Molecular FormulaC9H14F3N3O2S
Molecular Weight285.29 g/mol
Exact Mass285.08
IUPAC Name3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CC(Nn1cccc1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2S/c1-14(2)18(16,17)7-8(9(10,11)12)13-15-5-3-4-6-15/h3-6,8,13H,7H2,1-2H3
InChIKeyKLQNNUWOHOIPTK-UHFFFAOYSA-N
XLogP0.85
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide (CID 112740826) is 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide is CN(C)S(=O)(=O)CC(Nn1cccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide?
The InChIKey is KLQNNUWOHOIPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2S/c1-14(2)18(16,17)7-8(9(10,11)12)13-15-5-3-4-6-15/h3-6,8,13H,7H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide?
3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide has a molecular weight of 285.29 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N,N-dimethyl-2-(pyrrol-1-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 112740826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).