(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide

C19H20ClFN2O4S — CID 71458734

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide
SMILESC=CC[C@H](C(N)=O)N(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O4S/c1-3-4-17(19(22)24)23(12-13-5-10-18(27-2)16(21)11-13)28(25,26)15-8-6-14(20)7-9-15/h3,5-11,17H,1,4,12H2,2H3,(H2,22,24)/t17-/m1/s1
InChIKeyGTYMEJVDAOQLQJ-QGZVFWFLSA-N
MW426.90 g/mol
LogP3.11
Rot. Bonds9

About (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide

(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide (PubChem CID 71458734) has the molecular formula C19H20ClFN2O4S and a molecular weight of 426.90 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide
PubChem CID71458734
Molecular FormulaC19H20ClFN2O4S
Molecular Weight426.90 g/mol
Exact Mass426.08
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide
SMILESC=CC[C@H](C(N)=O)N(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN2O4S/c1-3-4-17(19(22)24)23(12-13-5-10-18(27-2)16(21)11-13)28(25,26)15-8-6-14(20)7-9-15/h3,5-11,17H,1,4,12H2,2H3,(H2,22,24)/t17-/m1/s1
InChIKeyGTYMEJVDAOQLQJ-QGZVFWFLSA-N
XLogP3.11
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide (CID 71458734) is (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide is C=CC[C@H](C(N)=O)N(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide?
The InChIKey is GTYMEJVDAOQLQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S/c1-3-4-17(19(22)24)23(12-13-5-10-18(27-2)16(21)11-13)28(25,26)15-8-6-14(20)7-9-15/h3,5-11,17H,1,4,12H2,2H3,(H2,22,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide has a molecular weight of 426.90 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]pent-4-enamide is sourced from PubChem (CID 71458734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).