2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline

C13H20N2O2S — CID 62021640

IUPAC2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
SMILESCC1CCCN(S(=O)(=O)Cc2ccccc2N)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-4-8-15(9-11)18(16,17)10-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3
InChIKeySTTIBOFPTSCKJS-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.83
Rot. Bonds3

About 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline

2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline (PubChem CID 62021640) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
PubChem CID62021640
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
SMILESCC1CCCN(S(=O)(=O)Cc2ccccc2N)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-4-8-15(9-11)18(16,17)10-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3
InChIKeySTTIBOFPTSCKJS-UHFFFAOYSA-N
XLogP1.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102888192
2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
CID 62019983
2-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
CID 116633902
4-(3-methylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 115944374
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
N-(2-amino-6-methylphenyl)-3-methylpiperidine-1-sulfonamide
CID 43330087
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline?
The IUPAC name of 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline (CID 62021640) is 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline?
The canonical SMILES for 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline is CC1CCCN(S(=O)(=O)Cc2ccccc2N)C1.
What is the InChIKey of 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline?
The InChIKey is STTIBOFPTSCKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-5-4-8-15(9-11)18(16,17)10-12-6-2-3-7-13(12)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3.
What are the key properties of 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline?
2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline has a molecular weight of 268.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline is sourced from PubChem (CID 62021640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).