(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide

C17H21ClN2O4S — CID 51003603

IUPAC(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21ClN2O4S/c1-20(15-7-9-25(23,24)10-8-15)17(22)12-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+
InChIKeyAJCDZIDKYKCOMZ-AATRIKPKSA-N
MW384.89 g/mol
LogP1.50
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 51003603) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide
PubChem CID51003603
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide
SMILESCN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21ClN2O4S/c1-20(15-7-9-25(23,24)10-8-15)17(22)12-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+
InChIKeyAJCDZIDKYKCOMZ-AATRIKPKSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide (CID 51003603) is (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide is CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is AJCDZIDKYKCOMZ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-20(15-7-9-25(23,24)10-8-15)17(22)12-19-16(21)6-5-13-3-2-4-14(18)11-13/h2-6,11,15H,7-10,12H2,1H3,(H,19,21)/b6-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 384.89 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 51003603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).