ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H20BrN3O4S — CID 135679785

IUPACethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H20BrN3O4S/c1-5-25-17(22)15-10(2)16(19-11(15)3)12(4)20-21-26(23,24)14-8-6-13(18)7-9-14/h6-9,19,21H,5H2,1-4H3/b20-12+
InChIKeyDNCZRYOVDMIDGC-UDWIEESQSA-N
MW442.34 g/mol
LogP3.27
Rot. Bonds6

About ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135679785) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135679785
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC Nameethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H20BrN3O4S/c1-5-25-17(22)15-10(2)16(19-11(15)3)12(4)20-21-26(23,24)14-8-6-13(18)7-9-14/h6-9,19,21H,5H2,1-4H3/b20-12+
InChIKeyDNCZRYOVDMIDGC-UDWIEESQSA-N
XLogP3.27
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5179469
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 5-[2-(4-bromophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3686873
4-bromo-N-[(Z)-1-(2,5-dimethylthiophen-3-yl)ethylideneamino]benzenesulfonamide
CID 9120973
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135582456
4-bromo-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]benzenesulfonamide
CID 9120988
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3429475
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135679785) is ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DNCZRYOVDMIDGC-UDWIEESQSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c1-5-25-17(22)15-10(2)16(19-11(15)3)12(4)20-21-26(23,24)14-8-6-13(18)7-9-14/h6-9,19,21H,5H2,1-4H3/b20-12+.
What are the key properties of ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 442.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).