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

C17H19F3N4O2S — CID 45269513

IUPAC4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
InChIKeyHXAMHEIGBVROQA-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.55
Rot. Bonds4

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

4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 45269513) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID45269513
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24)
InChIKeyHXAMHEIGBVROQA-UHFFFAOYSA-N
XLogP3.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 45269513) is 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1.
What is the InChIKey of 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is HXAMHEIGBVROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c18-17(19,20)15-10-14(11-6-8-13(9-7-11)27(21,25)26)23-16(24-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H2,21,25,26)(H,22,23,24).
What are the key properties of 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 400.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 45269513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).