4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride

C20H21FN4O5S — CID 166411680

IUPAC4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride
SMILESCOc1ccc(CCNC(=O)Cn2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)cc1OC
InChIInChI=1S/C20H21FN4O5S/c1-29-18-8-3-14(11-19(18)30-2)9-10-22-20(26)13-25-12-17(23-24-25)15-4-6-16(7-5-15)31(21,27)28/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26)
InChIKeyLFASYVXTCBZXAC-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.98
Rot. Bonds9

About 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride

4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride (PubChem CID 166411680) has the molecular formula C20H21FN4O5S and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride
PubChem CID166411680
Molecular FormulaC20H21FN4O5S
Molecular Weight448.48 g/mol
Exact Mass448.12
IUPAC Name4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride
SMILESCOc1ccc(CCNC(=O)Cn2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)cc1OC
InChIInChI=1S/C20H21FN4O5S/c1-29-18-8-3-14(11-19(18)30-2)9-10-22-20(26)13-25-12-17(23-24-25)15-4-6-16(7-5-15)31(21,27)28/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26)
InChIKeyLFASYVXTCBZXAC-UHFFFAOYSA-N
XLogP1.98
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-propan-2-yloxyphenyl)triazol-1-yl]acetamide
CID 166287289
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220952
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 3993067
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5206655
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363551
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride (CID 166411680) is 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride is COc1ccc(CCNC(=O)Cn2cc(-c3ccc(S(=O)(=O)F)cc3)nn2)cc1OC.
What is the InChIKey of 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride?
The InChIKey is LFASYVXTCBZXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S/c1-29-18-8-3-14(11-19(18)30-2)9-10-22-20(26)13-25-12-17(23-24-25)15-4-6-16(7-5-15)31(21,27)28/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,26).
What are the key properties of 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride?
4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride has a molecular weight of 448.48 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride is sourced from PubChem (CID 166411680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).