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

C25H21N3O3S — CID 11655175

IUPAC(E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H21N3O3S/c26-23-8-4-5-9-24(23)27-25(29)15-10-19-16-17-28(18-19)32(30,31)22-13-11-21(12-14-22)20-6-2-1-3-7-20/h1-18H,26H2,(H,27,29)/b15-10+
InChIKeyLIMSEDZIKQOJBB-XNTDXEJSSA-N
MW443.53 g/mol
LogP4.63
Rot. Bonds6

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

(E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11655175) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11655175
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C25H21N3O3S/c26-23-8-4-5-9-24(23)27-25(29)15-10-19-16-17-28(18-19)32(30,31)22-13-11-21(12-14-22)20-6-2-1-3-7-20/h1-18H,26H2,(H,27,29)/b15-10+
InChIKeyLIMSEDZIKQOJBB-XNTDXEJSSA-N
XLogP4.63
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 11655175) is (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is LIMSEDZIKQOJBB-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H21N3O3S/c26-23-8-4-5-9-24(23)27-25(29)15-10-19-16-17-28(18-19)32(30,31)22-13-11-21(12-14-22)20-6-2-1-3-7-20/h1-18H,26H2,(H,27,29)/b15-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[1-(4-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11655175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).