3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline

C16H26N2O2S — CID 106504815

IUPAC3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CCC(C)(C)CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-11-10-14(17)13(3)15(12(11)2)21(19,20)18-8-6-16(4,5)7-9-18/h10H,6-9,17H2,1-5H3
InChIKeyOTCNOBXRVNLQPT-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.00
Rot. Bonds2

About 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline

3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline (PubChem CID 106504815) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
PubChem CID106504815
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CCC(C)(C)CC2)c1C
InChIInChI=1S/C16H26N2O2S/c1-11-10-14(17)13(3)15(12(11)2)21(19,20)18-8-6-16(4,5)7-9-18/h10H,6-9,17H2,1-5H3
InChIKeyOTCNOBXRVNLQPT-UHFFFAOYSA-N
XLogP3.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.00
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

4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2,4,5-trimethylaniline
CID 106505461
3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methylaniline
CID 62937558
3-(3-methoxypiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline
CID 106505482
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-fluoro-3-methylaniline
CID 115421562
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
1-(5-amino-2,3-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096527
1-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974866
1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 43257227
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline (CID 106504815) is 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline is Cc1cc(N)c(C)c(S(=O)(=O)N2CCC(C)(C)CC2)c1C.
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline?
The InChIKey is OTCNOBXRVNLQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11-10-14(17)13(3)15(12(11)2)21(19,20)18-8-6-16(4,5)7-9-18/h10H,6-9,17H2,1-5H3.
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline?
3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline has a molecular weight of 310.46 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)sulfonyl-2,4,5-trimethylaniline is sourced from PubChem (CID 106504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).