5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline

C15H21FN2O2S — CID 114459716

IUPAC5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)12-4-5-13(16)14(17)10-12/h4-6,10H,7-9,17H2,1-3H3
InChIKeyLIGALUBFMXLTHF-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.77
Rot. Bonds2

About 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline

5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline (PubChem CID 114459716) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
PubChem CID114459716
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C15H21FN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)12-4-5-13(16)14(17)10-12/h4-6,10H,7-9,17H2,1-3H3
InChIKeyLIGALUBFMXLTHF-UHFFFAOYSA-N
XLogP2.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.77
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

4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
CID 114459742
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloroaniline
CID 114460480
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
CID 114459734
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
2-amino-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenol
CID 114489353
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-3-amine
CID 114459728
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloropyridine
CID 115774315
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 114489388

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline?
The IUPAC name of 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline (CID 114459716) is 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline.
What is the SMILES notation for 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline?
The canonical SMILES for 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline is CC(C)(C)C1=CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline?
The InChIKey is LIGALUBFMXLTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)12-4-5-13(16)14(17)10-12/h4-6,10H,7-9,17H2,1-3H3.
What are the key properties of 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline?
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline has a molecular weight of 312.41 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline is sourced from PubChem (CID 114459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).