N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

C22H26N4O3S — CID 52944603

IUPACN-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-7-5-4-6-8-17)26(16)18-9-11-19(12-10-18)30(23,28)29/h4-12,15H,13-14H2,1-3H3,(H,24,27)(H2,23,28,29)
InChIKeyFPCAVCFXHUFGLO-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.39
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide

N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 52944603) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID52944603
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H26N4O3S/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-7-5-4-6-8-17)26(16)18-9-11-19(12-10-18)30(23,28)29/h4-12,15H,13-14H2,1-3H3,(H,24,27)(H2,23,28,29)
InChIKeyFPCAVCFXHUFGLO-UHFFFAOYSA-N
XLogP2.39
TPSA97.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 52944603) is N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is FPCAVCFXHUFGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-7-5-4-6-8-17)26(16)18-9-11-19(12-10-18)30(23,28)29/h4-12,15H,13-14H2,1-3H3,(H,24,27)(H2,23,28,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methyl-5-phenyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52944603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).