N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C29H31FN6O2S — CID 69118113

IUPACN-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C29H31FN6O2S/c1-35(26-16-19-36(20-17-26)21-22-5-3-2-4-6-22)39(37,38)27-13-11-25(12-14-27)33-29-31-18-15-28(34-29)32-24-9-7-23(30)8-10-24/h2-15,18,26H,16-17,19-21H2,1H3,(H2,31,32,33,34)
InChIKeyATDACKRYECEPCV-UHFFFAOYSA-N
MW546.67 g/mol
LogP5.39
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 69118113) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID69118113
Molecular FormulaC29H31FN6O2S
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C29H31FN6O2S/c1-35(26-16-19-36(20-17-26)21-22-5-3-2-4-6-22)39(37,38)27-13-11-25(12-14-27)33-29-31-18-15-28(34-29)32-24-9-7-23(30)8-10-24/h2-15,18,26H,16-17,19-21H2,1H3,(H2,31,32,33,34)
InChIKeyATDACKRYECEPCV-UHFFFAOYSA-N
XLogP5.39
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 69118113) is N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is ATDACKRYECEPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-35(26-16-19-36(20-17-26)21-22-5-3-2-4-6-22)39(37,38)27-13-11-25(12-14-27)33-29-31-18-15-28(34-29)32-24-9-7-23(30)8-10-24/h2-15,18,26H,16-17,19-21H2,1H3,(H2,31,32,33,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 546.67 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 69118113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).