2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

C27H27F2N5O4S — CID 68750122

IUPAC2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C27H27F2N5O4S/c1-3-4-8-23-22(25(35)34(17(2)33-23)27-31-15-20(16-32-27)38-26(28)29)14-18-10-12-19(13-11-18)21-7-5-6-9-24(21)39(30,36)37/h5-7,9-13,15-16,26H,3-4,8,14H2,1-2H3,(H2,30,36,37)
InChIKeyZJRJHHFGEKRDFW-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.18
Rot. Bonds10

About 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 68750122) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
PubChem CID68750122
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C27H27F2N5O4S/c1-3-4-8-23-22(25(35)34(17(2)33-23)27-31-15-20(16-32-27)38-26(28)29)14-18-10-12-19(13-11-18)21-7-5-6-9-24(21)39(30,36)37/h5-7,9-13,15-16,26H,3-4,8,14H2,1-2H3,(H2,30,36,37)
InChIKeyZJRJHHFGEKRDFW-UHFFFAOYSA-N
XLogP4.18
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (CID 68750122) is 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is CCCCc1nc(C)n(-c2ncc(OC(F)F)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is ZJRJHHFGEKRDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-3-4-8-23-22(25(35)34(17(2)33-23)27-31-15-20(16-32-27)38-26(28)29)14-18-10-12-19(13-11-18)21-7-5-6-9-24(21)39(30,36)37/h5-7,9-13,15-16,26H,3-4,8,14H2,1-2H3,(H2,30,36,37).
What are the key properties of 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68750122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).