4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen

C25H39F2N5O2S — CID 167488131

IUPAC4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen
SMILESCCC1CCCCC1.CN(C)C1CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.[H][H]
InChIInChI=1S/C17H21F2N5O2S.C8H16.H2/c1-23(2)12-4-3-7-24(10-12)13-8-14(18)17(15(19)9-13)27(25,26)22-16-5-6-20-11-21-16;1-2-8-6-4-3-5-7-8;/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21,22);8H,2-7H2,1H3;1H
InChIKeyYOJGFTWCIMLBGD-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.31
Rot. Bonds6

About 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen

4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen (PubChem CID 167488131) has the molecular formula C25H39F2N5O2S and a molecular weight of 511.68 g/mol. Its IUPAC name is 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen.

Molecular Properties

Compound Name4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen
PubChem CID167488131
Molecular FormulaC25H39F2N5O2S
Molecular Weight511.68 g/mol
Exact Mass511.28
IUPAC Name4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen
SMILESCCC1CCCCC1.CN(C)C1CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.[H][H]
InChIInChI=1S/C17H21F2N5O2S.C8H16.H2/c1-23(2)12-4-3-7-24(10-12)13-8-14(18)17(15(19)9-13)27(25,26)22-16-5-6-20-11-21-16;1-2-8-6-4-3-5-7-8;/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21,22);8H,2-7H2,1H3;1H
InChIKeyYOJGFTWCIMLBGD-UHFFFAOYSA-N
XLogP5.31
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen?
The IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen (CID 167488131) is 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen.
What is the SMILES notation for 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen?
The canonical SMILES for 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen is CCC1CCCCC1.CN(C)C1CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.[H][H].
What is the InChIKey of 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen?
The InChIKey is YOJGFTWCIMLBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2S.C8H16.H2/c1-23(2)12-4-3-7-24(10-12)13-8-14(18)17(15(19)9-13)27(25,26)22-16-5-6-20-11-21-16;1-2-8-6-4-3-5-7-8;/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,20,21,22);8H,2-7H2,1H3;1H.
What are the key properties of 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen?
4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen has a molecular weight of 511.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide;ethylcyclohexane;molecular hydrogen is sourced from PubChem (CID 167488131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).