3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C14H21ClN2O2S — CID 79622479

IUPAC3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2cccc(CCl)c2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-20(18,19)17-7-3-5-13(11-17)10-16-14-6-2-4-12(8-14)9-15/h2,4,6,8,13,16H,3,5,7,9-11H2,1H3
InChIKeyBNJLUMGZAOXAPR-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.51
Rot. Bonds5

About 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 79622479) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID79622479
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2cccc(CCl)c2)C1
InChIInChI=1S/C14H21ClN2O2S/c1-20(18,19)17-7-3-5-13(11-17)10-16-14-6-2-4-12(8-14)9-15/h2,4,6,8,13,16H,3,5,7,9-11H2,1H3
InChIKeyBNJLUMGZAOXAPR-UHFFFAOYSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 75443056

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 79622479) is 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is CS(=O)(=O)N1CCCC(CNc2cccc(CCl)c2)C1.
What is the InChIKey of 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is BNJLUMGZAOXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-20(18,19)17-7-3-5-13(11-17)10-16-14-6-2-4-12(8-14)9-15/h2,4,6,8,13,16H,3,5,7,9-11H2,1H3.
What are the key properties of 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 316.85 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 79622479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).