(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C25H29N3O3S — CID 46635360

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)N(C)C(C)c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-6-11-23(12-7-17)28-18(2)16-22(20(28)4)10-15-25(29)27(5)19(3)21-8-13-24(14-9-21)32(26,30)31/h6-16,19H,1-5H3,(H2,26,30,31)/b15-10+
InChIKeySGPYUDIAVAKLLP-XNTDXEJSSA-N
MW451.59 g/mol
LogP4.28
Rot. Bonds6

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 46635360) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID46635360
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)N(C)C(C)c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-6-11-23(12-7-17)28-18(2)16-22(20(28)4)10-15-25(29)27(5)19(3)21-8-13-24(14-9-21)32(26,30)31/h6-16,19H,1-5H3,(H2,26,30,31)/b15-10+
InChIKeySGPYUDIAVAKLLP-XNTDXEJSSA-N
XLogP4.28
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 46635360) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C/C(=O)N(C)C(C)c3ccc(S(N)(=O)=O)cc3)c2C)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is SGPYUDIAVAKLLP-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-6-11-23(12-7-17)28-18(2)16-22(20(28)4)10-15-25(29)27(5)19(3)21-8-13-24(14-9-21)32(26,30)31/h6-16,19H,1-5H3,(H2,26,30,31)/b15-10+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 451.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 46635360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).