N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

C19H20Cl2F2N6O5S — CID 139507859

IUPACN-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1ccc(Cl)c(-n2c(COC(F)F)nnc2NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)c1
InChIInChI=1S/C19H20Cl2F2N6O5S/c1-10(16(33-3)17-24-7-11(20)8-25-17)35(30,31)28-19-27-26-15(9-34-18(22)23)29(19)14-6-12(32-2)4-5-13(14)21/h4-8,10,16,18H,9H2,1-3H3,(H,27,28)
InChIKeyQFTBTXFOUQWUJF-UHFFFAOYSA-N
MW553.38 g/mol
LogP3.63
Rot. Bonds11

About N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 139507859) has the molecular formula C19H20Cl2F2N6O5S and a molecular weight of 553.38 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
PubChem CID139507859
Molecular FormulaC19H20Cl2F2N6O5S
Molecular Weight553.38 g/mol
Exact Mass552.06
IUPAC NameN-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1ccc(Cl)c(-n2c(COC(F)F)nnc2NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)c1
InChIInChI=1S/C19H20Cl2F2N6O5S/c1-10(16(33-3)17-24-7-11(20)8-25-17)35(30,31)28-19-27-26-15(9-34-18(22)23)29(19)14-6-12(32-2)4-5-13(14)21/h4-8,10,16,18H,9H2,1-3H3,(H,27,28)
InChIKeyQFTBTXFOUQWUJF-UHFFFAOYSA-N
XLogP3.63
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507870
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 142353772
(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134536831
1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840
(1R,2S)-N-[5-(azetidin-2-yloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507767
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536768
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-oxoazetidin-2-yl)oxymethyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507790
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(2-cyanoethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507802
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[3-(difluoromethoxy)cyclobutyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508981
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509058
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507908

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The IUPAC name of N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 139507859) is N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The canonical SMILES for N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is COc1ccc(Cl)c(-n2c(COC(F)F)nnc2NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)c1.
What is the InChIKey of N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The InChIKey is QFTBTXFOUQWUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F2N6O5S/c1-10(16(33-3)17-24-7-11(20)8-25-17)35(30,31)28-19-27-26-15(9-34-18(22)23)29(19)14-6-12(32-2)4-5-13(14)21/h4-8,10,16,18H,9H2,1-3H3,(H,27,28).
What are the key properties of N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 553.38 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).