N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide

C35H35F3N4O5S — CID 142605454

IUPACN,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide
SMILESCCCc1ccc(N2CCCN(c3cccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C35H35F3N4O5S/c1-4-8-24-13-16-29(17-14-24)41-19-7-20-42(34(41)44)30-12-6-11-28(23-30)39-48(45,46)32-22-26(15-18-31(32)47-35(36,37)38)25-9-5-10-27(21-25)33(43)40(2)3/h5-6,9-18,21-23,39H,4,7-8,19-20H2,1-3H3
InChIKeyLTROGZYQJFITAY-UHFFFAOYSA-N
MW680.75 g/mol
LogP7.54
Rot. Bonds10

About N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide

N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 142605454) has the molecular formula C35H35F3N4O5S and a molecular weight of 680.75 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide
PubChem CID142605454
Molecular FormulaC35H35F3N4O5S
Molecular Weight680.75 g/mol
Exact Mass680.23
IUPAC NameN,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide
SMILESCCCc1ccc(N2CCCN(c3cccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C35H35F3N4O5S/c1-4-8-24-13-16-29(17-14-24)41-19-7-20-42(34(41)44)30-12-6-11-28(23-30)39-48(45,46)32-22-26(15-18-31(32)47-35(36,37)38)25-9-5-10-27(21-25)33(43)40(2)3/h5-6,9-18,21-23,39H,4,7-8,19-20H2,1-3H3
InChIKeyLTROGZYQJFITAY-UHFFFAOYSA-N
XLogP7.54
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide (CID 142605454) is N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide is CCCc1ccc(N2CCCN(c3cccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is LTROGZYQJFITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O5S/c1-4-8-24-13-16-29(17-14-24)41-19-7-20-42(34(41)44)30-12-6-11-28(23-30)39-48(45,46)32-22-26(15-18-31(32)47-35(36,37)38)25-9-5-10-27(21-25)33(43)40(2)3/h5-6,9-18,21-23,39H,4,7-8,19-20H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide?
N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 680.75 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[[3-[2-oxo-3-(4-propylphenyl)-1,3-diazinan-1-yl]phenyl]sulfamoyl]-4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 142605454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).