2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide

C28H29FN2O5S — CID 142018534

IUPAC2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
SMILESCc1cc(NC(C(=O)NC(C)C)=C2CC2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H29FN2O5S/c1-16(2)30-28(33)26(19-5-6-19)31-21-13-17(3)27(18(4)14-21)36-22-9-12-24(32)25(15-22)37(34,35)23-10-7-20(29)8-11-23/h7-16,31-32H,5-6H2,1-4H3,(H,30,33)
InChIKeyZDCNVTZQSSBZTD-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.76
Rot. Bonds8

About 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide

2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide (PubChem CID 142018534) has the molecular formula C28H29FN2O5S and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
PubChem CID142018534
Molecular FormulaC28H29FN2O5S
Molecular Weight524.61 g/mol
Exact Mass524.18
IUPAC Name2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
SMILESCc1cc(NC(C(=O)NC(C)C)=C2CC2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H29FN2O5S/c1-16(2)30-28(33)26(19-5-6-19)31-21-13-17(3)27(18(4)14-21)36-22-9-12-24(32)25(15-22)37(34,35)23-10-7-20(29)8-11-23/h7-16,31-32H,5-6H2,1-4H3,(H,30,33)
InChIKeyZDCNVTZQSSBZTD-UHFFFAOYSA-N
XLogP5.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
CID 10182059
ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
2-(4-fluorophenyl)sulfonyl-4-[[5-methyl-7-(2H-tetrazol-5-ylmethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
CID 58885611
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 10165018
N-[4-(3-cyclopentylsulfonyl-4-hydroxyphenoxy)-3,5-dimethylphenyl]-2-methylpropanamide
CID 141041179
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
CID 10278409
3-[4-[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 70023305
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide?
The IUPAC name of 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide (CID 142018534) is 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide is Cc1cc(NC(C(=O)NC(C)C)=C2CC2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide?
The InChIKey is ZDCNVTZQSSBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5S/c1-16(2)30-28(33)26(19-5-6-19)31-21-13-17(3)27(18(4)14-21)36-22-9-12-24(32)25(15-22)37(34,35)23-10-7-20(29)8-11-23/h7-16,31-32H,5-6H2,1-4H3,(H,30,33).
What are the key properties of 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide?
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide has a molecular weight of 524.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide is sourced from PubChem (CID 142018534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).