3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline

C12H16N2O2S — CID 114172233

IUPAC3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCCN(S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C12H16N2O2S/c1-10-4-3-7-14(9-10)17(15,16)12-6-2-5-11(13)8-12/h2,4-6,8H,3,7,9,13H2,1H3
InChIKeyMMLKOXXLTIXFRK-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.61
Rot. Bonds2

About 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline

3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (PubChem CID 114172233) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
PubChem CID114172233
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCCN(S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C12H16N2O2S/c1-10-4-3-7-14(9-10)17(15,16)12-6-2-5-11(13)8-12/h2,4-6,8H,3,7,9,13H2,1H3
InChIKeyMMLKOXXLTIXFRK-UHFFFAOYSA-N
XLogP1.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
3-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)aniline
CID 130865447
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
2-fluoro-3-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313363
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 100637360
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
6-fluoro-2,4-dimethyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313380
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The IUPAC name of 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (CID 114172233) is 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.
What is the SMILES notation for 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The canonical SMILES for 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is CC1=CCCN(S(=O)(=O)c2cccc(N)c2)C1.
What is the InChIKey of 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The InChIKey is MMLKOXXLTIXFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-10-4-3-7-14(9-10)17(15,16)12-6-2-5-11(13)8-12/h2,4-6,8H,3,7,9,13H2,1H3.
What are the key properties of 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline has a molecular weight of 252.34 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is sourced from PubChem (CID 114172233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).