2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide

C20H19ClN4O3S — CID 155485786

IUPAC2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C2COC2)c1
InChIInChI=1S/C20H19ClN4O3S/c21-18-4-2-1-3-13(18)7-20(26)24-15-5-6-17(19(8-15)29(22)27)14-9-23-25(10-14)16-11-28-12-16/h1-6,8-10,16H,7,11-12,22H2,(H,24,26)
InChIKeyRODJIDYAFLXIBQ-UHFFFAOYSA-N
MW430.92 g/mol
LogP2.94
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide

2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide (PubChem CID 155485786) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide
PubChem CID155485786
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C2COC2)c1
InChIInChI=1S/C20H19ClN4O3S/c21-18-4-2-1-3-13(18)7-20(26)24-15-5-6-17(19(8-15)29(22)27)14-9-23-25(10-14)16-11-28-12-16/h1-6,8-10,16H,7,11-12,22H2,(H,24,26)
InChIKeyRODJIDYAFLXIBQ-UHFFFAOYSA-N
XLogP2.94
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide (CID 155485786) is 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide is NS(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C2COC2)c1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide?
The InChIKey is RODJIDYAFLXIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c21-18-4-2-1-3-13(18)7-20(26)24-15-5-6-17(19(8-15)29(22)27)14-9-23-25(10-14)16-11-28-12-16/h1-6,8-10,16H,7,11-12,22H2,(H,24,26).
What are the key properties of 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide?
2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide has a molecular weight of 430.92 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[4-[1-(oxetan-3-yl)pyrazol-4-yl]-3-sulfinamoylphenyl]acetamide is sourced from PubChem (CID 155485786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).