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

C23H21N5O3S — CID 68641501

IUPAC(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C(\C(N)=O)c4ccccc4N)c3)cc2)cn1
InChIInChI=1S/C23H21N5O3S/c1-27-15-18(13-26-27)17-6-8-19(9-7-17)32(30,31)28-11-10-16(14-28)12-21(23(25)29)20-4-2-3-5-22(20)24/h2-15H,24H2,1H3,(H2,25,29)/b21-12-
InChIKeyANIBPALQHKZJCQ-MTJSOVHGSA-N
MW447.52 g/mol
LogP2.73
Rot. Bonds6

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

(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 68641501) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID68641501
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C(\C(N)=O)c4ccccc4N)c3)cc2)cn1
InChIInChI=1S/C23H21N5O3S/c1-27-15-18(13-26-27)17-6-8-19(9-7-17)32(30,31)28-11-10-16(14-28)12-21(23(25)29)20-4-2-3-5-22(20)24/h2-15H,24H2,1H3,(H2,25,29)/b21-12-
InChIKeyANIBPALQHKZJCQ-MTJSOVHGSA-N
XLogP2.73
TPSA126.00 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 ≤ 52.73
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 (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide (CID 68641501) is (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C(\C(N)=O)c4ccccc4N)c3)cc2)cn1.
What is the InChIKey of (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is ANIBPALQHKZJCQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-27-15-18(13-26-27)17-6-8-19(9-7-17)32(30,31)28-11-10-16(14-28)12-21(23(25)29)20-4-2-3-5-22(20)24/h2-15H,24H2,1H3,(H2,25,29)/b21-12-.
What are the key properties of (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide?
(Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 447.52 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 68641501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).