1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine

C13H19ClFNO2S — CID 64676514

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-13(2,3)12(16-4)8-19(17,18)9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3
InChIKeyIRSIVOGOFGYHOX-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.89
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine

1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine (PubChem CID 64676514) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
PubChem CID64676514
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C13H19ClFNO2S/c1-13(2,3)12(16-4)8-19(17,18)9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3
InChIKeyIRSIVOGOFGYHOX-UHFFFAOYSA-N
XLogP2.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine (CID 64676514) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine is CNC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
The InChIKey is IRSIVOGOFGYHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-13(2,3)12(16-4)8-19(17,18)9-5-6-11(15)10(14)7-9/h5-7,12,16H,8H2,1-4H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine?
1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine has a molecular weight of 307.82 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 64676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).