[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate

C26H25N3O8S2 — CID 98387643

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1
InChIInChI=1S/C26H25N3O8S2/c1-17(30)20-5-3-6-21(15-20)28-26(32)18(2)37-25(31)14-11-19-9-12-23(13-10-19)39(35,36)29-22-7-4-8-24(16-22)38(27,33)34/h3-16,18,29H,1-2H3,(H,28,32)(H2,27,33,34)/b14-11+/t18-/m1/s1
InChIKeySWOQBPBOBIKERW-GPZRYRNASA-N
MW571.63 g/mol
LogP2.92
Rot. Bonds10

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 98387643) has the molecular formula C26H25N3O8S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID98387643
Molecular FormulaC26H25N3O8S2
Molecular Weight571.63 g/mol
Exact Mass571.11
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1
InChIInChI=1S/C26H25N3O8S2/c1-17(30)20-5-3-6-21(15-20)28-26(32)18(2)37-25(31)14-11-19-9-12-23(13-10-19)39(35,36)29-22-7-4-8-24(16-22)38(27,33)34/h3-16,18,29H,1-2H3,(H,28,32)(H2,27,33,34)/b14-11+/t18-/m1/s1
InChIKeySWOQBPBOBIKERW-GPZRYRNASA-N
XLogP2.92
TPSA178.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953087
[1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42977453
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957045
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849445
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648280
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55547178
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568133

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 98387643) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is SWOQBPBOBIKERW-GPZRYRNASA-N. The full InChI is InChI=1S/C26H25N3O8S2/c1-17(30)20-5-3-6-21(15-20)28-26(32)18(2)37-25(31)14-11-19-9-12-23(13-10-19)39(35,36)29-22-7-4-8-24(16-22)38(27,33)34/h3-16,18,29H,1-2H3,(H,28,32)(H2,27,33,34)/b14-11+/t18-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 571.63 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 98387643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).