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

C14H15ClN2O2S — CID 107233152

IUPACN-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cccnc1NCc1ccc(CCl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-8-16-14(13)17-10-12-6-4-11(9-15)5-7-12/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyGLPUAIGXAYNFBC-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.84
Rot. Bonds5

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

N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine (PubChem CID 107233152) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine
PubChem CID107233152
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cccnc1NCc1ccc(CCl)cc1
InChIInChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-8-16-14(13)17-10-12-6-4-11(9-15)5-7-12/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyGLPUAIGXAYNFBC-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(3-methylsulfonyl-2-pyridinyl)amino]methyl]phenyl]methanol
CID 114599421
N-[4-(2-chloroethyl)phenyl]-3-methylsulfonylpyridin-2-amine
CID 114599778
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpyridin-2-amine
CID 114598676
N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylsulfonylpyridin-2-amine
CID 114600015
N-[(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 114598870
N-[(5-methylpyrazin-2-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 114598850
3-methylsulfonyl-N-prop-2-enylpyridin-2-amine
CID 114598823
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine
CID 114598692
N'-(3-methylsulfonyl-2-pyridinyl)-N-propylethane-1,2-diamine
CID 114599239
3-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridin-2-amine
CID 114598698
N-[2-methyl-1-[(3-methylsulfonyl-2-pyridinyl)amino]propan-2-yl]methanesulfonamide
CID 114598887

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine (CID 107233152) is N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine is CS(=O)(=O)c1cccnc1NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine?
The InChIKey is GLPUAIGXAYNFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-20(18,19)13-3-2-8-16-14(13)17-10-12-6-4-11(9-15)5-7-12/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine?
N-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine has a molecular weight of 310.81 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-[[4-(chloromethyl)phenyl]methyl]-3-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 107233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).