(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide

C18H13F3N2O3S — CID 66917858

IUPAC(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
SMILESCc1c[nH]c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3F)cc(F)cc12
InChIInChI=1S/C18H13F3N2O3S/c1-10-9-22-18-11(6-13(20)7-14(10)18)2-5-17(24)23-27(25,26)16-4-3-12(19)8-15(16)21/h2-9,22H,1H3,(H,23,24)/b5-2+
InChIKeySXAHPWUJNONESX-GORDUTHDSA-N
MW394.37 g/mol
LogP3.41
Rot. Bonds4

About (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide

(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide (PubChem CID 66917858) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
PubChem CID66917858
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
SMILESCc1c[nH]c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3F)cc(F)cc12
InChIInChI=1S/C18H13F3N2O3S/c1-10-9-22-18-11(6-13(20)7-14(10)18)2-5-17(24)23-27(25,26)16-4-3-12(19)8-15(16)21/h2-9,22H,1H3,(H,23,24)/b5-2+
InChIKeySXAHPWUJNONESX-GORDUTHDSA-N
XLogP3.41
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide (CID 66917858) is (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide is Cc1c[nH]c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)cc3F)cc(F)cc12.
What is the InChIKey of (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide?
The InChIKey is SXAHPWUJNONESX-GORDUTHDSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-10-9-22-18-11(6-13(20)7-14(10)18)2-5-17(24)23-27(25,26)16-4-3-12(19)8-15(16)21/h2-9,22H,1H3,(H,23,24)/b5-2+.
What are the key properties of (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide?
(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide has a molecular weight of 394.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide is sourced from PubChem (CID 66917858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).