(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

C27H26N4O5S2 — CID 15985198

IUPAC(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cc1
InChIInChI=1S/C27H26N4O5S2/c1-30(2)37(33,34)23-12-8-21(9-13-23)22-10-14-24(15-11-22)38(35,36)31-18-17-20(19-31)7-16-27(32)29-26-6-4-3-5-25(26)28/h3-19H,28H2,1-2H3,(H,29,32)/b16-7+
InChIKeyAPZNYPMXWCHTND-FRKPEAEDSA-N
MW550.66 g/mol
LogP3.88
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 15985198) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID15985198
Molecular FormulaC27H26N4O5S2
Molecular Weight550.66 g/mol
Exact Mass550.13
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cc1
InChIInChI=1S/C27H26N4O5S2/c1-30(2)37(33,34)23-12-8-21(9-13-23)22-10-14-24(15-11-22)38(35,36)31-18-17-20(19-31)7-16-27(32)29-26-6-4-3-5-25(26)28/h3-19H,28H2,1-2H3,(H,29,32)/b16-7+
InChIKeyAPZNYPMXWCHTND-FRKPEAEDSA-N
XLogP3.88
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 15985198) is (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is CN(C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is APZNYPMXWCHTND-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-30(2)37(33,34)23-12-8-21(9-13-23)22-10-14-24(15-11-22)38(35,36)31-18-17-20(19-31)7-16-27(32)29-26-6-4-3-5-25(26)28/h3-19H,28H2,1-2H3,(H,29,32)/b16-7+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 550.66 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 15985198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).