3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine

C12H17ClFNO2S — CID 64674148

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(2)15-6-3-7-18(16,17)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeySZWBAIQVQLPAFH-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.64
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine

3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine (PubChem CID 64674148) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
PubChem CID64674148
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-9(2)15-6-3-7-18(16,17)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeySZWBAIQVQLPAFH-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine (CID 64674148) is 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine is CC(C)NCCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The InChIKey is SZWBAIQVQLPAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-9(2)15-6-3-7-18(16,17)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine has a molecular weight of 293.79 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 64674148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).