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

C28H21ClN2O4S — CID 46885501

IUPAC(E)-N-(3-chlorophenyl)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)c1cccc(Cl)c1
InChIInChI=1S/C28H21ClN2O4S/c29-24-9-4-10-25(17-24)36(34,35)30-26(32)14-13-21-7-3-8-23-16-27(33)31(28(21)23)18-19-11-12-20-5-1-2-6-22(20)15-19/h1-15,17H,16,18H2,(H,30,32)/b14-13+
InChIKeyVIFRNWNCPJALHQ-BUHFOSPRSA-N
MW517.01 g/mol
LogP5.10
Rot. Bonds6

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

(E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (PubChem CID 46885501) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide
PubChem CID46885501
Molecular FormulaC28H21ClN2O4S
Molecular Weight517.01 g/mol
Exact Mass516.09
IUPAC Name(E)-N-(3-chlorophenyl)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)c1cccc(Cl)c1
InChIInChI=1S/C28H21ClN2O4S/c29-24-9-4-10-25(17-24)36(34,35)30-26(32)14-13-21-7-3-8-23-16-27(33)31(28(21)23)18-19-11-12-20-5-1-2-6-22(20)15-19/h1-15,17H,16,18H2,(H,30,32)/b14-13+
InChIKeyVIFRNWNCPJALHQ-BUHFOSPRSA-N
XLogP5.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.10
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-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide (CID 46885501) is (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)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)c1cccc(Cl)c1.
What is the InChIKey of (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
The InChIKey is VIFRNWNCPJALHQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c29-24-9-4-10-25(17-24)36(34,35)30-26(32)14-13-21-7-3-8-23-16-27(33)31(28(21)23)18-19-11-12-20-5-1-2-6-22(20)15-19/h1-15,17H,16,18H2,(H,30,32)/b14-13+.
What are the key properties of (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide?
(E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide has a molecular weight of 517.01 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)sulfonyl-3-[1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).