(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide

C20H22ClN3O5S2 — CID 6218195

IUPAC(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C20H22ClN3O5S2/c1-23(20(26)7-5-16-3-2-12-30-16)14-19(25)22-15-4-6-17(21)18(13-15)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11,14H2,1H3,(H,22,25)/b7-5+
InChIKeyCPGOORVISLAVPR-FNORWQNLSA-N
MW484.00 g/mol
LogP2.53
Rot. Bonds7

About (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide (PubChem CID 6218195) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
PubChem CID6218195
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1cccs1
InChIInChI=1S/C20H22ClN3O5S2/c1-23(20(26)7-5-16-3-2-12-30-16)14-19(25)22-15-4-6-17(21)18(13-15)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11,14H2,1H3,(H,22,25)/b7-5+
InChIKeyCPGOORVISLAVPR-FNORWQNLSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide (CID 6218195) is (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide is CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
The InChIKey is CPGOORVISLAVPR-FNORWQNLSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c1-23(20(26)7-5-16-3-2-12-30-16)14-19(25)22-15-4-6-17(21)18(13-15)31(27,28)24-8-10-29-11-9-24/h2-7,12-13H,8-11,14H2,1H3,(H,22,25)/b7-5+.
What are the key properties of (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide?
(E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide has a molecular weight of 484.00 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6218195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).