1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C21H26F3N3O2S — CID 23648694

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H26F3N3O2S/c1-20(2,3)16-7-9-17(10-8-16)30(28,29)27-13-5-12-26(14-15-27)19-18(21(22,23)24)6-4-11-25-19/h4,6-11H,5,12-15H2,1-3H3
InChIKeyANTFYLRHYKKIKQ-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 23648694) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID23648694
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H26F3N3O2S/c1-20(2,3)16-7-9-17(10-8-16)30(28,29)27-13-5-12-26(14-15-27)19-18(21(22,23)24)6-4-11-25-19/h4,6-11H,5,12-15H2,1-3H3
InChIKeyANTFYLRHYKKIKQ-UHFFFAOYSA-N
XLogP4.30
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 23648694) is 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is ANTFYLRHYKKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-20(2,3)16-7-9-17(10-8-16)30(28,29)27-13-5-12-26(14-15-27)19-18(21(22,23)24)6-4-11-25-19/h4,6-11H,5,12-15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 441.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 23648694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).