(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C16H17FN2O3S — CID 90346756

IUPAC(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C/C2=CC=CC2)cc1F
InChIInChI=1S/C16H17FN2O3S/c1-23(21,22)19-15-8-6-13(10-14(15)17)11-18-16(20)9-7-12-4-2-3-5-12/h2-4,6-10,19H,5,11H2,1H3,(H,18,20)/b9-7+
InChIKeyBCHHKVBWEYALIY-VQHVLOKHSA-N
MW336.39 g/mol
LogP2.26
Rot. Bonds6

About (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 90346756) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID90346756
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)/C=C/C2=CC=CC2)cc1F
InChIInChI=1S/C16H17FN2O3S/c1-23(21,22)19-15-8-6-13(10-14(15)17)11-18-16(20)9-7-12-4-2-3-5-12/h2-4,6-10,19H,5,11H2,1H3,(H,18,20)/b9-7+
InChIKeyBCHHKVBWEYALIY-VQHVLOKHSA-N
XLogP2.26
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.26
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)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 90346756) is (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/C2=CC=CC2)cc1F.
What is the InChIKey of (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is BCHHKVBWEYALIY-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-23(21,22)19-15-8-6-13(10-14(15)17)11-18-16(20)9-7-12-4-2-3-5-12/h2-4,6-10,19H,5,11H2,1H3,(H,18,20)/b9-7+.
What are the key properties of (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopenta-1,3-dien-1-yl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 90346756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).