4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C15H23ClN2O2S — CID 79619930

IUPAC4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2ccc(CCCl)cc2)C1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)18-10-2-3-14(12-18)11-17-15-6-4-13(5-7-15)8-9-16/h4-7,14,17H,2-3,8-12H2,1H3
InChIKeyUKYJFRWVHIRALV-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.55
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 79619930) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID79619930
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2ccc(CCCl)cc2)C1
InChIInChI=1S/C15H23ClN2O2S/c1-21(19,20)18-10-2-3-14(12-18)11-17-15-6-4-13(5-7-15)8-9-16/h4-7,14,17H,2-3,8-12H2,1H3
InChIKeyUKYJFRWVHIRALV-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.55
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

N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
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
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
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
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965
[4-[(1-methylpiperidin-3-yl)methylamino]phenyl]methanesulfonamide
CID 62657533

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 79619930) is 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is CS(=O)(=O)N1CCCC(CNc2ccc(CCCl)cc2)C1.
What is the InChIKey of 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is UKYJFRWVHIRALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-21(19,20)18-10-2-3-14(12-18)11-17-15-6-4-13(5-7-15)8-9-16/h4-7,14,17H,2-3,8-12H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 330.88 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 79619930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).