(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide

C23H19N3O3S — CID 11852656

IUPAC(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H19N3O3S/c24-21-7-3-4-8-22(21)25-23(27)12-9-17-13-14-26(16-17)30(28,29)20-11-10-18-5-1-2-6-19(18)15-20/h1-16H,24H2,(H,25,27)/b12-9+
InChIKeyMRNOJWJLAVFBJS-FMIVXFBMSA-N
MW417.49 g/mol
LogP4.11
Rot. Bonds5

About (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide

(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide (PubChem CID 11852656) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
PubChem CID11852656
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H19N3O3S/c24-21-7-3-4-8-22(21)25-23(27)12-9-17-13-14-26(16-17)30(28,29)20-11-10-18-5-1-2-6-19(18)15-20/h1-16H,24H2,(H,25,27)/b12-9+
InChIKeyMRNOJWJLAVFBJS-FMIVXFBMSA-N
XLogP4.11
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.11
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-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide (CID 11852656) is (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide?
The InChIKey is MRNOJWJLAVFBJS-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H19N3O3S/c24-21-7-3-4-8-22(21)25-23(27)12-9-17-13-14-26(16-17)30(28,29)20-11-10-18-5-1-2-6-19(18)15-20/h1-16H,24H2,(H,25,27)/b12-9+.
What are the key properties of (E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide?
(E)-N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 4.11, 5 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-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 11852656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).