2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline

C12H18N2O2S — CID 1132830

IUPAC2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccccc2N)C1
InChIInChI=1S/C12H18N2O2S/c1-10-5-4-8-14(9-10)17(15,16)12-7-3-2-6-11(12)13/h2-3,6-7,10H,4-5,8-9,13H2,1H3/t10-/m0/s1
InChIKeyCTHGXZMPRQSWCM-JTQLQIEISA-N
MW254.35 g/mol
LogP1.69
Rot. Bonds2

About 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline

2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline (PubChem CID 1132830) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
PubChem CID1132830
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccccc2N)C1
InChIInChI=1S/C12H18N2O2S/c1-10-5-4-8-14(9-10)17(15,16)12-7-3-2-6-11(12)13/h2-3,6-7,10H,4-5,8-9,13H2,1H3/t10-/m0/s1
InChIKeyCTHGXZMPRQSWCM-JTQLQIEISA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.69
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-methyl-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43110377
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652
4-(3-methylpiperidin-1-yl)sulfonylnaphthalen-1-amine
CID 115944374
3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
2-(3-methylpiperidin-1-yl)sulfonyl-4-methylsulfonylaniline
CID 62149868
1-(2-aminophenyl)sulfonylazepan-4-amine
CID 89315995
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640
2-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline
CID 63604949
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline?
The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline (CID 1132830) is 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline?
The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline is C[C@H]1CCCN(S(=O)(=O)c2ccccc2N)C1.
What is the InChIKey of 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline?
The InChIKey is CTHGXZMPRQSWCM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-5-4-8-14(9-10)17(15,16)12-7-3-2-6-11(12)13/h2-3,6-7,10H,4-5,8-9,13H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline?
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline has a molecular weight of 254.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 1132830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).