[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

C17H18N2O6S — CID 1250460

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC[C@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-15(25-16(20)10-7-13-4-3-11-24-13)17(21)19-12-5-8-14(9-6-12)26(18,22)23/h3-11,15H,2H2,1H3,(H,19,21)(H2,18,22,23)/b10-7+/t15-/m0/s1
InChIKeyGCGXINJBJCZOND-VSGCLNPGSA-N
MW378.41 g/mol
LogP1.90
Rot. Bonds7

About [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 1250460) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID1250460
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC[C@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N2O6S/c1-2-15(25-16(20)10-7-13-4-3-11-24-13)17(21)19-12-5-8-14(9-6-12)26(18,22)23/h3-11,15H,2H2,1H3,(H,19,21)(H2,18,22,23)/b10-7+/t15-/m0/s1
InChIKeyGCGXINJBJCZOND-VSGCLNPGSA-N
XLogP1.90
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
CID 25035298
(E)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 51566581
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 42972929
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6254540
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
(E)-N-[4-(difluoromethylsulfonyl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 7942006
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4655186
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852294
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 41235844

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (CID 1250460) is [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is CC[C@H](OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is GCGXINJBJCZOND-VSGCLNPGSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-2-15(25-16(20)10-7-13-4-3-11-24-13)17(21)19-12-5-8-14(9-6-12)26(18,22)23/h3-11,15H,2H2,1H3,(H,19,21)(H2,18,22,23)/b10-7+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 378.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 1250460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).