N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C20H20ClF3N4O4S — CID 67245138

IUPACN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1cc(-c2cc(Cl)cnc2OC)ccc1[C@@H](C)NS(=O)(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O4S/c1-11(27-33(29,30)17-10-28(2)26-18(17)20(22,23)24)14-6-5-12(7-16(14)31-3)15-8-13(21)9-25-19(15)32-4/h5-11,27H,1-4H3/t11-/m1/s1
InChIKeyRZLXJMGVRDMLPM-LLVKDONJSA-N
MW504.92 g/mol
LogP4.21
Rot. Bonds7

About N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 67245138) has the molecular formula C20H20ClF3N4O4S and a molecular weight of 504.92 g/mol. Its IUPAC name is N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID67245138
Molecular FormulaC20H20ClF3N4O4S
Molecular Weight504.92 g/mol
Exact Mass504.08
IUPAC NameN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1cc(-c2cc(Cl)cnc2OC)ccc1[C@@H](C)NS(=O)(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H20ClF3N4O4S/c1-11(27-33(29,30)17-10-28(2)26-18(17)20(22,23)24)14-6-5-12(7-16(14)31-3)15-8-13(21)9-25-19(15)32-4/h5-11,27H,1-4H3/t11-/m1/s1
InChIKeyRZLXJMGVRDMLPM-LLVKDONJSA-N
XLogP4.21
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.92
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 67245138) is N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is COc1cc(-c2cc(Cl)cnc2OC)ccc1[C@@H](C)NS(=O)(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is RZLXJMGVRDMLPM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClF3N4O4S/c1-11(27-33(29,30)17-10-28(2)26-18(17)20(22,23)24)14-6-5-12(7-16(14)31-3)15-8-13(21)9-25-19(15)32-4/h5-11,27H,1-4H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 504.92 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 67245138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).