N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide

C22H23Cl2N3O4S — CID 155781809

IUPACN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cnn(S(C)=O)c3)cc2Cl)cc1C(C)C
InChIInChI=1S/C22H23Cl2N3O4S/c1-13(2)17-10-16(5-6-20(17)30-3)31-22-18(23)8-15(9-19(22)24)26-21(28)7-14-11-25-27(12-14)32(4)29/h5-6,8-13H,7H2,1-4H3,(H,26,28)
InChIKeySMIJCXSKVYIACL-UHFFFAOYSA-N
MW496.42 g/mol
LogP5.44
Rot. Bonds8

About N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide

N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide (PubChem CID 155781809) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide
PubChem CID155781809
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC NameN-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide
SMILESCOc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cnn(S(C)=O)c3)cc2Cl)cc1C(C)C
InChIInChI=1S/C22H23Cl2N3O4S/c1-13(2)17-10-16(5-6-20(17)30-3)31-22-18(23)8-15(9-19(22)24)26-21(28)7-14-11-25-27(12-14)32(4)29/h5-6,8-13H,7H2,1-4H3,(H,26,28)
InChIKeySMIJCXSKVYIACL-UHFFFAOYSA-N
XLogP5.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclopropylsulfonylpiperidin-4-yl)-N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]acetamide
CID 155781904
2-amino-N-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142030863
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-methylsulfonylbenzamide
CID 165166271
(2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
CID 155781774
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-sulfamoylpiperidin-3-yl)acetamide
CID 165166248
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-ethylsulfonylpiperidin-3-yl)acetamide
CID 155781888
tert-butyl N-[2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoethyl]carbamate
CID 142030848
1-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 167644644
3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)aniline;N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamoyl chloride;2-methylsulfonylethanol;2-methylsulfonylethyl N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
CID 167607980
N-(3-chloro-4-methoxyphenyl)-2-(4-ethoxyphenyl)acetamide
CID 26823011
4-[[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]amino]benzamide
CID 110767597
N-[3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 155781683

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide (CID 155781809) is N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide is COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cnn(S(C)=O)c3)cc2Cl)cc1C(C)C.
What is the InChIKey of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide?
The InChIKey is SMIJCXSKVYIACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-13(2)17-10-16(5-6-20(17)30-3)31-22-18(23)8-15(9-19(22)24)26-21(28)7-14-11-25-27(12-14)32(4)29/h5-6,8-13H,7H2,1-4H3,(H,26,28).
What are the key properties of N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide?
N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide has a molecular weight of 496.42 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-2-(1-methylsulfinylpyrazol-4-yl)acetamide is sourced from PubChem (CID 155781809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).