2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline

C12H16ClNO3S — CID 106821322

IUPAC2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline
SMILESCOC1CC(Nc2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C12H16ClNO3S/c1-17-9-5-8(6-9)14-12-7-10(18(2,15)16)3-4-11(12)13/h3-4,7-9,14H,5-6H2,1-2H3
InChIKeyFSDZONGWXUHEMH-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.33
Rot. Bonds4

About 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline

2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline (PubChem CID 106821322) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline
PubChem CID106821322
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline
SMILESCOC1CC(Nc2cc(S(C)(=O)=O)ccc2Cl)C1
InChIInChI=1S/C12H16ClNO3S/c1-17-9-5-8(6-9)14-12-7-10(18(2,15)16)3-4-11(12)13/h3-4,7-9,14H,5-6H2,1-2H3
InChIKeyFSDZONGWXUHEMH-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline (CID 106821322) is 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline is COC1CC(Nc2cc(S(C)(=O)=O)ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline?
The InChIKey is FSDZONGWXUHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-17-9-5-8(6-9)14-12-7-10(18(2,15)16)3-4-11(12)13/h3-4,7-9,14H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline?
2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline has a molecular weight of 289.78 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline is sourced from PubChem (CID 106821322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).