N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline

C15H22FNO3S — CID 64851332

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline
SMILESCCOC1CC(Nc2cc(S(C)(=O)=O)ccc2F)C1(C)C
InChIInChI=1S/C15H22FNO3S/c1-5-20-14-9-13(15(14,2)3)17-12-8-10(21(4,18)19)6-7-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3
InChIKeyLSVQDMSUFVFDQR-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.84
Rot. Bonds5

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline (PubChem CID 64851332) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline
PubChem CID64851332
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline
SMILESCCOC1CC(Nc2cc(S(C)(=O)=O)ccc2F)C1(C)C
InChIInChI=1S/C15H22FNO3S/c1-5-20-14-9-13(15(14,2)3)17-12-8-10(21(4,18)19)6-7-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3
InChIKeyLSVQDMSUFVFDQR-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline (CID 64851332) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline is CCOC1CC(Nc2cc(S(C)(=O)=O)ccc2F)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline?
The InChIKey is LSVQDMSUFVFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-5-20-14-9-13(15(14,2)3)17-12-8-10(21(4,18)19)6-7-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline has a molecular weight of 315.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 64851332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).