2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide

C21H27FN4O4S — CID 133239159

IUPAC2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC(c3cccc(F)c3)NN2)cc1C
InChIInChI=1S/C21H27FN4O4S/c1-4-30-19-9-8-17(10-14(19)2)31(28,29)26(3)13-21(27)23-20-12-18(24-25-20)15-6-5-7-16(22)11-15/h5-11,18,20,24-25H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJINGTIBKPHMXHU-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.83
Rot. Bonds8

About 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide

2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide (PubChem CID 133239159) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
PubChem CID133239159
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC(c3cccc(F)c3)NN2)cc1C
InChIInChI=1S/C21H27FN4O4S/c1-4-30-19-9-8-17(10-14(19)2)31(28,29)26(3)13-21(27)23-20-12-18(24-25-20)15-6-5-7-16(22)11-15/h5-11,18,20,24-25H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJINGTIBKPHMXHU-UHFFFAOYSA-N
XLogP1.83
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 133239165
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide
CID 133239154
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2993335
N-[5-(3-fluorophenyl)pyrazolidin-3-yl]-3,4-dimethoxybenzamide
CID 133239194
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 41446698
N-(2-ethoxyphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 2196369
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 45373757
N-[2-(azepan-1-yl)-2-oxoethyl]-4-ethoxy-N,3-dimethylbenzenesulfonamide
CID 45373770
N-(2,5-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 28548744
N-(2,4-difluorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]acetamide
CID 45373387
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 6289402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide?
The IUPAC name of 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide (CID 133239159) is 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide?
The canonical SMILES for 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide is CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC(c3cccc(F)c3)NN2)cc1C.
What is the InChIKey of 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide?
The InChIKey is JINGTIBKPHMXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4S/c1-4-30-19-9-8-17(10-14(19)2)31(28,29)26(3)13-21(27)23-20-12-18(24-25-20)15-6-5-7-16(22)11-15/h5-11,18,20,24-25H,4,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide?
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-[5-(3-fluorophenyl)pyrazolidin-3-yl]acetamide is sourced from PubChem (CID 133239159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).