(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide

C26H16Cl2F2N2O4S2 — CID 46885882

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H16Cl2F2N2O4S2/c27-20-13-22(37-24(20)28)38(35,36)31-21(33)11-10-17-6-3-7-19-23(17)32(25(34)26(19,29)30)14-15-8-9-16-4-1-2-5-18(16)12-15/h1-13H,14H2,(H,31,33)/b11-10+
InChIKeyRZWWSHIRKIGVTP-ZHACJKMWSA-N
MW593.46 g/mol
LogP6.36
Rot. Bonds6

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide (PubChem CID 46885882) has the molecular formula C26H16Cl2F2N2O4S2 and a molecular weight of 593.46 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide
PubChem CID46885882
Molecular FormulaC26H16Cl2F2N2O4S2
Molecular Weight593.46 g/mol
Exact Mass591.99
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H16Cl2F2N2O4S2/c27-20-13-22(37-24(20)28)38(35,36)31-21(33)11-10-17-6-3-7-19-23(17)32(25(34)26(19,29)30)14-15-8-9-16-4-1-2-5-18(16)12-15/h1-13H,14H2,(H,31,33)/b11-10+
InChIKeyRZWWSHIRKIGVTP-ZHACJKMWSA-N
XLogP6.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide (CID 46885882) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(F)F)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?
The InChIKey is RZWWSHIRKIGVTP-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H16Cl2F2N2O4S2/c27-20-13-22(37-24(20)28)38(35,36)31-21(33)11-10-17-6-3-7-19-23(17)32(25(34)26(19,29)30)14-15-8-9-16-4-1-2-5-18(16)12-15/h1-13H,14H2,(H,31,33)/b11-10+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide has a molecular weight of 593.46 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindol-7-yl]prop-2-enamide is sourced from PubChem (CID 46885882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).