(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C21H25N3O6S2 — CID 2336359

IUPAC(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESC1COCCN1S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N
InChIInChI=1S/C21H25N3O6S2/c22-31(26,27)19-6-1-18(2-7-19)11-12-23-21(25)10-5-17-3-8-20(9-4-17)32(28,29)24-13-15-30-16-14-24/h1-10H,11-16H2,(H,23,25)(H2,22,26,27)/b10-5+
InChIKeyNQQSWRNTQZUDNN-BJMVGYQFSA-N
MW479.60 g/mol
LogP0.90
Rot. Bonds8

About (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 2336359) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID2336359
Molecular FormulaC21H25N3O6S2
Molecular Weight479.60 g/mol
Exact Mass479.12
IUPAC Name(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESC1COCCN1S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N
InChIInChI=1S/C21H25N3O6S2/c22-31(26,27)19-6-1-18(2-7-19)11-12-23-21(25)10-5-17-3-8-20(9-4-17)32(28,29)24-13-15-30-16-14-24/h1-10H,11-16H2,(H,23,25)(H2,22,26,27)/b10-5+
InChIKeyNQQSWRNTQZUDNN-BJMVGYQFSA-N
XLogP0.90
TPSA153.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity841

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Sulfamoyl-N-(3-morpholinopropyl)benzamide (I-1)
CID 25060316
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4846716
2-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 798105
N-isobutyl-4-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide
CID 1287984
4-piperidin-1-ylsulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2161700
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2387529
(E)-N-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2391161
(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2671758
4-({[(4-methylphenyl)sulfonyl]amino}methyl)-N-(3-morpholin-4-ylpropyl)cyclohexanecarboxamide
CID 3244467
N-(3-methoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(2-phenylethyl)glycinamide
CID 3772133
4-methyl-N-{[4-(morpholin-4-ylcarbonyl)cyclohexyl]methyl}benzenesulfonamide
CID 4156772
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4850617

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 2336359) is (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is C1COCCN1S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N.
What is the InChIKey of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is NQQSWRNTQZUDNN-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c22-31(26,27)19-6-1-18(2-7-19)11-12-23-21(25)10-5-17-3-8-20(9-4-17)32(28,29)24-13-15-30-16-14-24/h1-10H,11-16H2,(H,23,25)(H2,22,26,27)/b10-5+.
What are the key properties of (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 479.60 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 2336359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).