N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine

C14H15ClN2O2S — CID 114599778

IUPACN-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cccnc1Nc1ccc(CCCl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-10-16-14(13)17-12-6-4-11(5-7-12)8-9-15/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyUTACTJQYYQHFPO-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.01
Rot. Bonds5

About N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine

N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine (PubChem CID 114599778) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine
PubChem CID114599778
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cccnc1Nc1ccc(CCCl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-10-16-14(13)17-12-6-4-11(5-7-12)8-9-15/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyUTACTJQYYQHFPO-UHFFFAOYSA-N
XLogP3.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine (CID 114599778) is N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine is CS(=O)(=O)c1cccnc1Nc1ccc(CCCl)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine?
The InChIKey is UTACTJQYYQHFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-10-16-14(13)17-12-6-4-11(5-7-12)8-9-15/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine?
N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine has a molecular weight of 310.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 114599778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).