2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide

C18H22ClN3O5S — CID 54382637

IUPAC2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1C
InChIInChI=1S/C18H22ClN3O5S/c1-6-20-14(23)9-27-18-13(8-21-22(18)4)16(24)12-7-10(2)17(28(5,25)26)11(3)15(12)19/h7-8H,6,9H2,1-5H3,(H,20,23)
InChIKeyVAZXDYLTLDDJQX-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.84
Rot. Bonds7

About 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide

2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide (PubChem CID 54382637) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
PubChem CID54382637
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1C
InChIInChI=1S/C18H22ClN3O5S/c1-6-20-14(23)9-27-18-13(8-21-22(18)4)16(24)12-7-10(2)17(28(5,25)26)11(3)15(12)19/h7-8H,6,9H2,1-5H3,(H,20,23)
InChIKeyVAZXDYLTLDDJQX-UHFFFAOYSA-N
XLogP1.84
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide?
The IUPAC name of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide (CID 54382637) is 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide.
What is the SMILES notation for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide?
The canonical SMILES for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide is CCNC(=O)COc1c(C(=O)c2cc(C)c(S(C)(=O)=O)c(C)c2Cl)cnn1C.
What is the InChIKey of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide?
The InChIKey is VAZXDYLTLDDJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-6-20-14(23)9-27-18-13(8-21-22(18)4)16(24)12-7-10(2)17(28(5,25)26)11(3)15(12)19/h7-8H,6,9H2,1-5H3,(H,20,23).
What are the key properties of 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide?
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide has a molecular weight of 427.91 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide is sourced from PubChem (CID 54382637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).