methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate

C21H21N3O4S — CID 25040336

IUPACmethyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1
InChIInChI=1S/C21H21N3O4S/c1-14-11-17(13-23-18-6-4-5-16(12-18)21(25)28-3)15(2)24(14)19-7-9-20(10-8-19)29(22,26)27/h4-13H,1-3H3,(H2,22,26,27)/b23-13+
InChIKeyMMMXCBKECKHKHS-YDZHTSKRSA-N
MW411.48 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate

methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate (PubChem CID 25040336) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
PubChem CID25040336
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1
InChIInChI=1S/C21H21N3O4S/c1-14-11-17(13-23-18-6-4-5-16(12-18)21(25)28-3)15(2)24(14)19-7-9-20(10-8-19)29(22,26)27/h4-13H,1-3H3,(H2,22,26,27)/b23-13+
InChIKeyMMMXCBKECKHKHS-YDZHTSKRSA-N
XLogP3.28
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(3-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25039922
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
4-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25043484
3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 25040269
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 6979232
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
4-[3-[(5-chloro-2-methylphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25041426
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
ethyl 3-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23742045
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23880985
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate?
The IUPAC name of methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate (CID 25040336) is methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate is COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1.
What is the InChIKey of methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate?
The InChIKey is MMMXCBKECKHKHS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-14-11-17(13-23-18-6-4-5-16(12-18)21(25)28-3)15(2)24(14)19-7-9-20(10-8-19)29(22,26)27/h4-13H,1-3H3,(H2,22,26,27)/b23-13+.
What are the key properties of methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate?
methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate is sourced from PubChem (CID 25040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).