[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate

C24H23N3O7S — CID 43029907

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)NC(=O)c3cccn3C)cc2)cc1
InChIInChI=1S/C24H23N3O7S/c1-27-15-3-4-21(27)24(30)25-22(28)16-34-23(29)14-7-17-5-12-20(13-6-17)35(31,32)26-18-8-10-19(33-2)11-9-18/h3-15,26H,16H2,1-2H3,(H,25,28,30)/b14-7+
InChIKeyZNXLWKRXEVOBTQ-VGOFMYFVSA-N
MW497.53 g/mol
LogP2.35
Rot. Bonds9

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (PubChem CID 43029907) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
PubChem CID43029907
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)NC(=O)c3cccn3C)cc2)cc1
InChIInChI=1S/C24H23N3O7S/c1-27-15-3-4-21(27)24(30)25-22(28)16-34-23(29)14-7-17-5-12-20(13-6-17)35(31,32)26-18-8-10-19(33-2)11-9-18/h3-15,26H,16H2,1-2H3,(H,25,28,30)/b14-7+
InChIKeyZNXLWKRXEVOBTQ-VGOFMYFVSA-N
XLogP2.35
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42978106
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3533442
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519072
ethyl 5-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoate
CID 72747886
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516451
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736387
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 24670798
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate (CID 43029907) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)NC(=O)c3cccn3C)cc2)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
The InChIKey is ZNXLWKRXEVOBTQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-27-15-3-4-21(27)24(30)25-22(28)16-34-23(29)14-7-17-5-12-20(13-6-17)35(31,32)26-18-8-10-19(33-2)11-9-18/h3-15,26H,16H2,1-2H3,(H,25,28,30)/b14-7+.
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate has a molecular weight of 497.53 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 43029907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).