ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate

C19H22F3N5O5S — CID 3237630

IUPACethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N5O5S/c1-5-32-17(29)18(19(20,21)22,25-13(4)28)26-14-6-8-15(9-7-14)33(30,31)27-16-10-11(2)23-12(3)24-16/h6-10,26H,5H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyDDXCBQQMWCQTKJ-UHFFFAOYSA-N
MW489.48 g/mol
LogP2.26
Rot. Bonds8

About ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate (PubChem CID 3237630) has the molecular formula C19H22F3N5O5S and a molecular weight of 489.48 g/mol. Its IUPAC name is ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
PubChem CID3237630
Molecular FormulaC19H22F3N5O5S
Molecular Weight489.48 g/mol
Exact Mass489.13
IUPAC Nameethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F
InChIInChI=1S/C19H22F3N5O5S/c1-5-32-17(29)18(19(20,21)22,25-13(4)28)26-14-6-8-15(9-7-14)33(30,31)27-16-10-11(2)23-12(3)24-16/h6-10,26H,5H2,1-4H3,(H,25,28)(H,23,24,27)
InChIKeyDDXCBQQMWCQTKJ-UHFFFAOYSA-N
XLogP2.26
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
CID 537712
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl (2S)-2-acetamido-2-(4-butoxyanilino)-3,3,3-trifluoropropanoate
CID 40553046
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
Benzenesulfonamide, 4-amino-N-(2,6-dimethyl-4-pyrimidinyl)-, sodium salt (1:1)
CID 66643389
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 2443855
N-[4-[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]sulfamoyl]phenyl]acetamide
CID 163729231
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
2-chloro-N'-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]ethanimidamide
CID 169368096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate (CID 3237630) is ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?
The InChIKey is DDXCBQQMWCQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O5S/c1-5-32-17(29)18(19(20,21)22,25-13(4)28)26-14-6-8-15(9-7-14)33(30,31)27-16-10-11(2)23-12(3)24-16/h6-10,26H,5H2,1-4H3,(H,25,28)(H,23,24,27).
What are the key properties of ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate has a molecular weight of 489.48 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 3237630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).