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

C31H35F2N5O4S — CID 68757325

IUPACN-tert-butyl-2-[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(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H35F2N5O4S/c1-6-7-11-26-25(28(39)38(20(2)36-26)30-34-18-23(19-35-30)42-29(32)33)17-21-13-15-22(16-14-21)24-10-8-9-12-27(24)43(40,41)37-31(3,4)5/h8-10,12-16,18-19,29,37H,6-7,11,17H2,1-5H3
InChIKeyJNJXXGMHOWNMKT-UHFFFAOYSA-N
MW611.72 g/mol
LogP5.61
Rot. Bonds11

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

N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 68757325) has the molecular formula C31H35F2N5O4S and a molecular weight of 611.72 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
PubChem CID68757325
Molecular FormulaC31H35F2N5O4S
Molecular Weight611.72 g/mol
Exact Mass611.24
IUPAC NameN-tert-butyl-2-[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(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H35F2N5O4S/c1-6-7-11-26-25(28(39)38(20(2)36-26)30-34-18-23(19-35-30)42-29(32)33)17-21-13-15-22(16-14-21)24-10-8-9-12-27(24)43(40,41)37-31(3,4)5/h8-10,12-16,18-19,29,37H,6-7,11,17H2,1-5H3
InChIKeyJNJXXGMHOWNMKT-UHFFFAOYSA-N
XLogP5.61
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (CID 68757325) is N-tert-butyl-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 N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-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(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is JNJXXGMHOWNMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O4S/c1-6-7-11-26-25(28(39)38(20(2)36-26)30-34-18-23(19-35-30)42-29(32)33)17-21-13-15-22(16-14-21)24-10-8-9-12-27(24)43(40,41)37-31(3,4)5/h8-10,12-16,18-19,29,37H,6-7,11,17H2,1-5H3.
What are the key properties of N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 611.72 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-butyl-1-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68757325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).