[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C19H17N3O6S — CID 43029355

IUPAC[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3o2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17N3O6S/c1-12-6-7-13(10-16(12)29(20,25)26)21-17(23)11-27-19(24)9-8-18-22-14-4-2-3-5-15(14)28-18/h2-10H,11H2,1H3,(H,21,23)(H2,20,25,26)/b9-8+
InChIKeyLGQLWDWTQAYCGX-CMDGGOBGSA-N
MW415.43 g/mol
LogP1.98
Rot. Bonds6

About [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 43029355) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID43029355
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3o2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17N3O6S/c1-12-6-7-13(10-16(12)29(20,25)26)21-17(23)11-27-19(24)9-8-18-22-14-4-2-3-5-15(14)28-18/h2-10H,11H2,1H3,(H,21,23)(H2,20,25,26)/b9-8+
InChIKeyLGQLWDWTQAYCGX-CMDGGOBGSA-N
XLogP1.98
TPSA141.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16619884
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16543978
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5035643
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55462780
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
2-(2-iodophenoxy)-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 38879249
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 43029355) is [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2nc3ccccc3o2)cc1S(N)(=O)=O.
What is the InChIKey of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is LGQLWDWTQAYCGX-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-12-6-7-13(10-16(12)29(20,25)26)21-17(23)11-27-19(24)9-8-18-22-14-4-2-3-5-15(14)28-18/h2-10H,11H2,1H3,(H,21,23)(H2,20,25,26)/b9-8+.
What are the key properties of [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 415.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 43029355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).