(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C18H19FN2O3S — CID 18150430

IUPAC(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H19FN2O3S/c1-13-3-4-15(11-17(13)19)12-20-18(22)10-7-14-5-8-16(9-6-14)21-25(2,23)24/h3-11,21H,12H2,1-2H3,(H,20,22)/b10-7+
InChIKeyFQJPOXDKIGGWSV-JXMROGBWSA-N
MW362.43 g/mol
LogP2.84
Rot. Bonds6

About (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 18150430) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID18150430
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H19FN2O3S/c1-13-3-4-15(11-17(13)19)12-20-18(22)10-7-14-5-8-16(9-6-14)21-25(2,23)24/h3-11,21H,12H2,1-2H3,(H,20,22)/b10-7+
InChIKeyFQJPOXDKIGGWSV-JXMROGBWSA-N
XLogP2.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.84
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-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 18150430) is (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cc1F.
What is the InChIKey of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is FQJPOXDKIGGWSV-JXMROGBWSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c1-13-3-4-15(11-17(13)19)12-20-18(22)10-7-14-5-8-16(9-6-14)21-25(2,23)24/h3-11,21H,12H2,1-2H3,(H,20,22)/b10-7+.
What are the key properties of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 18150430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).