N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline

C14H21NO2S — CID 103741798

IUPACN-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
SMILESCCC1(CNc2ccccc2S(C)(=O)=O)CCC1
InChIInChI=1S/C14H21NO2S/c1-3-14(9-6-10-14)11-15-12-7-4-5-8-13(12)18(2,16)17/h4-5,7-8,15H,3,6,9-11H2,1-2H3
InChIKeyVMDPAQPFGFCRIO-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.08
Rot. Bonds5

About N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline

N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline (PubChem CID 103741798) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
PubChem CID103741798
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
SMILESCCC1(CNc2ccccc2S(C)(=O)=O)CCC1
InChIInChI=1S/C14H21NO2S/c1-3-14(9-6-10-14)11-15-12-7-4-5-8-13(12)18(2,16)17/h4-5,7-8,15H,3,6,9-11H2,1-2H3
InChIKeyVMDPAQPFGFCRIO-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline (CID 103741798) is N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline is CCC1(CNc2ccccc2S(C)(=O)=O)CCC1.
What is the InChIKey of N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline?
The InChIKey is VMDPAQPFGFCRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-14(9-6-10-14)11-15-12-7-4-5-8-13(12)18(2,16)17/h4-5,7-8,15H,3,6,9-11H2,1-2H3.
What are the key properties of N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline?
N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline has a molecular weight of 267.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 103741798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).