N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine

C11H17ClN2O3S — CID 114150906

IUPACN-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine
SMILESCOCC(CCCl)Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C11H17ClN2O3S/c1-17-8-9(5-6-12)14-11-10(18(2,15)16)4-3-7-13-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyREMLVCUEPHLXQW-UHFFFAOYSA-N
MW292.79 g/mol
LogP1.54
Rot. Bonds7

About N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine

N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine (PubChem CID 114150906) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine
PubChem CID114150906
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine
SMILESCOCC(CCCl)Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C11H17ClN2O3S/c1-17-8-9(5-6-12)14-11-10(18(2,15)16)4-3-7-13-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyREMLVCUEPHLXQW-UHFFFAOYSA-N
XLogP1.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine (CID 114150906) is N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine is COCC(CCCl)Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine?
The InChIKey is REMLVCUEPHLXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-17-8-9(5-6-12)14-11-10(18(2,15)16)4-3-7-13-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine?
N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine has a molecular weight of 292.79 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 114150906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).