3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline

C13H18N2O2S — CID 114407696

IUPAC3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-6-8-15(9-7-10)18(16,17)13-11(2)4-3-5-12(13)14/h3-6H,7-9,14H2,1-2H3
InChIKeyPUNQCPVJWTZBEI-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.92
Rot. Bonds2

About 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline

3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (PubChem CID 114407696) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
PubChem CID114407696
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
SMILESCC1=CCN(S(=O)(=O)c2c(C)cccc2N)CC1
InChIInChI=1S/C13H18N2O2S/c1-10-6-8-15(9-7-10)18(16,17)13-11(2)4-3-5-12(13)14/h3-6H,7-9,14H2,1-2H3
InChIKeyPUNQCPVJWTZBEI-UHFFFAOYSA-N
XLogP1.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.92
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'}

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Related Compounds

Benzenesulfonamide, 5-amino-N-ethyl-2-methyl-N-phenyl-
CID 96649
2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide
CID 116814
5-Amino-2,N,N-trimethyl-benzenesulfonamide
CID 235529
N-(3-(3-aminopropyl)phenyl)benzenesulfonamide
CID 11849197
N-(3-(2-aminoethyl)phenyl)benzenesulfonamide
CID 11849194
N-(3-(aminomethyl)phenyl)benzenesulfonamide
CID 11849791
N-(3-Methylphenyl)benzenesulfonamide
CID 202958
Benzenesulfonamide, 2-amino-N-cyclohexyl-N-ethyl-
CID 86459
5-(benzenesulfonamido)-N,N-diethyl-2-methylbenzenesulfonamide
CID 3400251
N-(3-(2-(methylamino)ethyl)phenyl)benzenesulfonamide
CID 11849203
N-(3-(2-(dimethylamino)ethyl)phenyl)benzenesulfonamide
CID 11849745
2,4-Dimethyl-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-6-amine
CID 71720672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The IUPAC name of 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline (CID 114407696) is 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline.
What is the SMILES notation for 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The canonical SMILES for 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is CC1=CCN(S(=O)(=O)c2c(C)cccc2N)CC1.
What is the InChIKey of 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
The InChIKey is PUNQCPVJWTZBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-6-8-15(9-7-10)18(16,17)13-11(2)4-3-5-12(13)14/h3-6H,7-9,14H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline?
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline has a molecular weight of 266.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline is sourced from PubChem (CID 114407696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).