N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine

C15H15ClFNO2S — CID 114452804

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C15H15ClFNO2S/c1-21(19,20)15-4-2-11(3-5-15)9-18-10-12-6-13(16)8-14(17)7-12/h2-8,18H,9-10H2,1H3
InChIKeyPKIQSOPTQOIVFF-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.17
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine

N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 114452804) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
PubChem CID114452804
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C15H15ClFNO2S/c1-21(19,20)15-4-2-11(3-5-15)9-18-10-12-6-13(16)8-14(17)7-12/h2-8,18H,9-10H2,1H3
InChIKeyPKIQSOPTQOIVFF-UHFFFAOYSA-N
XLogP3.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-{[(4-methylphenyl)sulfonyl]methyl}benzenecarbothioamide
CID 845952
1-(3-chlorophenyl)-N-[2-(4-chlorophenyl)sulfonylethyl]ethanamine
CID 16321759
N-(3-chloro-4-fluorobenzyl)-2-(4-chlorophenylsulfonyl)-2-methylpropanamide
CID 44569557
N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
CID 31534360
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919838
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
2-Chloro-1-fluoro-4-(isocyano(tosyl)methyl)benzene
CID 23076687
N-((3-Chloro-4-fluorophenyl)(tosyl)methyl)formamide
CID 122510835
N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 2117580
(2-chlorobenzyl){(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amine
CID 20897878
(3S,4R)-N-(4-chlorobenzyl)-4-[(4-fluorophenyl)sulfonyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897879
(3R4S)-3-(4-Chlorobenzenesulfonyl)-4-{[(2-fluorophenyl)methyl]amino}-1lambda6-thiolane-11-dione
CID 20898043

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine (CID 114452804) is N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(CNCc2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is PKIQSOPTQOIVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-21(19,20)15-4-2-11(3-5-15)9-18-10-12-6-13(16)8-14(17)7-12/h2-8,18H,9-10H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 327.81 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 114452804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).