(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

C28H20Cl2N2O4S — CID 46885434

IUPAC(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H20Cl2N2O4S/c29-24-12-11-23(16-25(24)30)37(35,36)31-26(33)13-10-20-6-3-7-22-15-27(34)32(28(20)22)17-18-8-9-19-4-1-2-5-21(19)14-18/h1-14,16H,15,17H2,(H,31,33)/b13-10+
InChIKeyPUNPPNYAWAYFBH-JLHYYAGUSA-N
MW551.45 g/mol
LogP5.75
Rot. Bonds6

About (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide

(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885434) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885434
Molecular FormulaC28H20Cl2N2O4S
Molecular Weight551.45 g/mol
Exact Mass550.05
IUPAC Name(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H20Cl2N2O4S/c29-24-12-11-23(16-25(24)30)37(35,36)31-26(33)13-10-20-6-3-7-22-15-27(34)32(28(20)22)17-18-8-9-19-4-1-2-5-21(19)14-18/h1-14,16H,15,17H2,(H,31,33)/b13-10+
InChIKeyPUNPPNYAWAYFBH-JLHYYAGUSA-N
XLogP5.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885434) is (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is PUNPPNYAWAYFBH-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c29-24-12-11-23(16-25(24)30)37(35,36)31-26(33)13-10-20-6-3-7-22-15-27(34)32(28(20)22)17-18-8-9-19-4-1-2-5-21(19)14-18/h1-14,16H,15,17H2,(H,31,33)/b13-10+.
What are the key properties of (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 551.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dichlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).