(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide

C23H31N3O3S — CID 9474633

IUPAC(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-25(6-2)30(28,29)22-12-7-19(8-13-22)16-24-23(27)14-9-20-15-17(3)26(18(20)4)21-10-11-21/h7-9,12-15,21H,5-6,10-11,16H2,1-4H3,(H,24,27)/b14-9+
InChIKeyNWYSFFIKSLMKRI-NTEUORMPSA-N
MW429.59 g/mol
LogP3.80
Rot. Bonds9

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide (PubChem CID 9474633) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
PubChem CID9474633
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-25(6-2)30(28,29)22-12-7-19(8-13-22)16-24-23(27)14-9-20-15-17(3)26(18(20)4)21-10-11-21/h7-9,12-15,21H,5-6,10-11,16H2,1-4H3,(H,24,27)/b14-9+
InChIKeyNWYSFFIKSLMKRI-NTEUORMPSA-N
XLogP3.80
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide (CID 9474633) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide?
The InChIKey is NWYSFFIKSLMKRI-NTEUORMPSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-5-25(6-2)30(28,29)22-12-7-19(8-13-22)16-24-23(27)14-9-20-15-17(3)26(18(20)4)21-10-11-21/h7-9,12-15,21H,5-6,10-11,16H2,1-4H3,(H,24,27)/b14-9+.
What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide?
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide has a molecular weight of 429.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 9474633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).