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

C23H21N5O3S — CID 68528273

IUPACN-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)c2)cn1
InChIInChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-5-4-6-20(13-18)32(30,31)28-12-11-17(15-28)9-10-23(29)26-22-8-3-2-7-21(22)24/h2-16H,24H2,1H3,(H,26,29)
InChIKeyJNNQXNXMJCILKJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.36
Rot. Bonds6

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

N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 68528273) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID68528273
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)c2)cn1
InChIInChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-5-4-6-20(13-18)32(30,31)28-12-11-17(15-28)9-10-23(29)26-22-8-3-2-7-21(22)24/h2-16H,24H2,1H3,(H,26,29)
InChIKeyJNNQXNXMJCILKJ-UHFFFAOYSA-N
XLogP3.36
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.36
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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Related Compounds

N-(2-aminophenyl)-3-[1-[4-[3-(methanesulfonamido)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68526538
N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
CID 67188234
(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 68640860
(E)-N-(2-aminophenyl)-3-[1-[2-(methanesulfonamido)-6-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 155677008
(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985198
(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 154636029
[2-[[(E)-3-[1-[3-[3-(2-morpholin-4-ylethyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoyl]amino]phenyl]carbamic acid
CID 140547850
(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68641501
(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11604830
tert-butyl N-[2-[[(E)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 86630028
N-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214956
tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 66646278

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 68528273) is N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is Cn1cc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)c2)cn1.
What is the InChIKey of N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is JNNQXNXMJCILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-5-4-6-20(13-18)32(30,31)28-12-11-17(15-28)9-10-23(29)26-22-8-3-2-7-21(22)24/h2-16H,24H2,1H3,(H,26,29).
What are the key properties of N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 447.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 68528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).