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

C19H18ClF3N4O3S — CID 67245692

IUPACN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ncc(Cl)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C19H18ClF3N4O3S/c1-11(26-31(28,29)16-10-27(2)25-17(16)19(21,22)23)12-4-6-13(7-5-12)15-8-14(20)9-24-18(15)30-3/h4-11,26H,1-3H3/t11-/m1/s1
InChIKeyXZUDRFWEBVLXBY-LLVKDONJSA-N
MW474.89 g/mol
LogP4.20
Rot. Bonds6

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

N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 67245692) has the molecular formula C19H18ClF3N4O3S and a molecular weight of 474.89 g/mol. Its IUPAC name is N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID67245692
Molecular FormulaC19H18ClF3N4O3S
Molecular Weight474.89 g/mol
Exact Mass474.07
IUPAC NameN-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCOc1ncc(Cl)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C19H18ClF3N4O3S/c1-11(26-31(28,29)16-10-27(2)25-17(16)19(21,22)23)12-4-6-13(7-5-12)15-8-14(20)9-24-18(15)30-3/h4-11,26H,1-3H3/t11-/m1/s1
InChIKeyXZUDRFWEBVLXBY-LLVKDONJSA-N
XLogP4.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 67245692) is N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is COc1ncc(Cl)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is XZUDRFWEBVLXBY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18ClF3N4O3S/c1-11(26-31(28,29)16-10-27(2)25-17(16)19(21,22)23)12-4-6-13(7-5-12)15-8-14(20)9-24-18(15)30-3/h4-11,26H,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 474.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(5-chloro-2-methoxy-3-pyridinyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 67245692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).