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

C19H22Cl2N6O5S — CID 139507870

IUPACN-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILES[2H]C([2H])([2H])OCc1nnc(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1Cl
InChIInChI=1S/C19H22Cl2N6O5S/c1-11(17(32-4)18-22-8-12(20)9-23-18)33(28,29)26-19-25-24-16(10-30-2)27(19)15-7-13(31-3)5-6-14(15)21/h5-9,11,17H,10H2,1-4H3,(H,25,26)/i2D3
InChIKeyYNIVMIRLBGIXFZ-BMSJAHLVSA-N
MW520.41 g/mol
LogP3.04
Rot. Bonds11

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

N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 139507870) has the molecular formula C19H22Cl2N6O5S and a molecular weight of 520.41 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-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-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
PubChem CID139507870
Molecular FormulaC19H22Cl2N6O5S
Molecular Weight520.41 g/mol
Exact Mass519.09
IUPAC NameN-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILES[2H]C([2H])([2H])OCc1nnc(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1Cl
InChIInChI=1S/C19H22Cl2N6O5S/c1-11(17(32-4)18-22-8-12(20)9-23-18)33(28,29)26-19-25-24-16(10-30-2)27(19)15-7-13(31-3)5-6-14(15)21/h5-9,11,17H,10H2,1-4H3,(H,25,26)/i2D3
InChIKeyYNIVMIRLBGIXFZ-BMSJAHLVSA-N
XLogP3.04
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
(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
(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-[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-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507908
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-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139463046
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-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-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 139507870) is N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-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-(trideuteriomethoxymethyl)-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-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is [2H]C([2H])([2H])OCc1nnc(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1Cl.
What is the InChIKey of N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The InChIKey is YNIVMIRLBGIXFZ-BMSJAHLVSA-N. The full InChI is InChI=1S/C19H22Cl2N6O5S/c1-11(17(32-4)18-22-8-12(20)9-23-18)33(28,29)26-19-25-24-16(10-30-2)27(19)15-7-13(31-3)5-6-14(15)21/h5-9,11,17H,10H2,1-4H3,(H,25,26)/i2D3.
What are the key properties of N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 520.41 g/mol, XLogP of 3.04, 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-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).