4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C16H16F3N5O3S — CID 10180071

IUPAC4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)Oc1nc(Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C16H16F3N5O3S/c1-10(2)27-14-11(7-20)8-21-15(24-14)23-12-3-5-13(6-4-12)28(25,26)22-9-16(17,18)19/h3-6,8,10,22H,9H2,1-2H3,(H,21,23,24)
InChIKeyKKWODIFRAYOMHK-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.72
Rot. Bonds7

About 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 10180071) has the molecular formula C16H16F3N5O3S and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID10180071
Molecular FormulaC16H16F3N5O3S
Molecular Weight415.40 g/mol
Exact Mass415.09
IUPAC Name4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)Oc1nc(Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncc1C#N
InChIInChI=1S/C16H16F3N5O3S/c1-10(2)27-14-11(7-20)8-21-15(24-14)23-12-3-5-13(6-4-12)28(25,26)22-9-16(17,18)19/h3-6,8,10,22H,9H2,1-2H3,(H,21,23,24)
InChIKeyKKWODIFRAYOMHK-UHFFFAOYSA-N
XLogP2.72
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 10180071) is 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)Oc1nc(Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)ncc1C#N.
What is the InChIKey of 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is KKWODIFRAYOMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3S/c1-10(2)27-14-11(7-20)8-21-15(24-14)23-12-3-5-13(6-4-12)28(25,26)22-9-16(17,18)19/h3-6,8,10,22H,9H2,1-2H3,(H,21,23,24).
What are the key properties of 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 415.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 10180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).