4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline

C16H24N2O2S — CID 114459742

IUPAC4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
SMILESCc1cc(S(=O)(=O)N2CC=C(C(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H24N2O2S/c1-12-11-14(5-6-15(12)17)21(19,20)18-9-7-13(8-10-18)16(2,3)4/h5-7,11H,8-10,17H2,1-4H3
InChIKeyFIUDFVQSDPXJSQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.94
Rot. Bonds2

About 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline

4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline (PubChem CID 114459742) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
PubChem CID114459742
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
SMILESCc1cc(S(=O)(=O)N2CC=C(C(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H24N2O2S/c1-12-11-14(5-6-15(12)17)21(19,20)18-9-7-13(8-10-18)16(2,3)4/h5-7,11H,8-10,17H2,1-4H3
InChIKeyFIUDFVQSDPXJSQ-UHFFFAOYSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline?
The IUPAC name of 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline (CID 114459742) is 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline.
What is the SMILES notation for 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline?
The canonical SMILES for 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline is Cc1cc(S(=O)(=O)N2CC=C(C(C)(C)C)CC2)ccc1N.
What is the InChIKey of 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline?
The InChIKey is FIUDFVQSDPXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-11-14(5-6-15(12)17)21(19,20)18-9-7-13(8-10-18)16(2,3)4/h5-7,11H,8-10,17H2,1-4H3.
What are the key properties of 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline?
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline has a molecular weight of 308.45 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline is sourced from PubChem (CID 114459742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).