3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide

C8H13ClF3NO2S — CID 106216712

IUPAC3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H13ClF3NO2S/c1-6(4-9)5-16(14,15)13-7(2-3-7)8(10,11)12/h6,13H,2-5H2,1H3
InChIKeyQEBNDVRDUPQLQW-UHFFFAOYSA-N
MW279.71 g/mol
LogP1.88
Rot. Bonds5

About 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide (PubChem CID 106216712) has the molecular formula C8H13ClF3NO2S and a molecular weight of 279.71 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide
PubChem CID106216712
Molecular FormulaC8H13ClF3NO2S
Molecular Weight279.71 g/mol
Exact Mass279.03
IUPAC Name3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C8H13ClF3NO2S/c1-6(4-9)5-16(14,15)13-7(2-3-7)8(10,11)12/h6,13H,2-5H2,1H3
InChIKeyQEBNDVRDUPQLQW-UHFFFAOYSA-N
XLogP1.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide (CID 106216712) is 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide?
The InChIKey is QEBNDVRDUPQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO2S/c1-6(4-9)5-16(14,15)13-7(2-3-7)8(10,11)12/h6,13H,2-5H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide has a molecular weight of 279.71 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]propane-1-sulfonamide is sourced from PubChem (CID 106216712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).