4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

C15H17F3N4O2S — CID 45270349

IUPAC4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
InChIKeyCXCYSZHREGZWQZ-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.02
Rot. Bonds6

About 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide

4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 45270349) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID45270349
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22)
InChIKeyCXCYSZHREGZWQZ-UHFFFAOYSA-N
XLogP3.02
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 45270349) is 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is CCCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is CXCYSZHREGZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-2-3-8-20-14-21-12(9-13(22-14)15(16,17)18)10-4-6-11(7-5-10)25(19,23)24/h4-7,9H,2-3,8H2,1H3,(H2,19,23,24)(H,20,21,22).
What are the key properties of 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 374.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 45270349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).