4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide

C21H23N3O5S — CID 26774617

IUPAC4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESC/C=C/C=C/C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-5-6-7-20(25)22-23-21(26)16-8-10-17(11-9-16)24-30(27,28)19-14-12-18(13-15-19)29-4-2/h3,5-15,24H,4H2,1-2H3,(H,22,25)(H,23,26)/b5-3+,7-6+
InChIKeyFADWHWCZFCJCRP-TWTPFVCWSA-N
MW429.50 g/mol
LogP2.78
Rot. Bonds8

About 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide

4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide (PubChem CID 26774617) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
PubChem CID26774617
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESC/C=C/C=C/C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-5-6-7-20(25)22-23-21(26)16-8-10-17(11-9-16)24-30(27,28)19-14-12-18(13-15-19)29-4-2/h3,5-15,24H,4H2,1-2H3,(H,22,25)(H,23,26)/b5-3+,7-6+
InChIKeyFADWHWCZFCJCRP-TWTPFVCWSA-N
XLogP2.78
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 55349799
4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774589
4-ethoxy-N-[4-[[(6-methylpyridine-3-carbonyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 30291015
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-ethoxy-N-[4-[(oxetane-2-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 75434591
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716
4-ethoxy-N-[4-[(oxolane-2-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 43002871
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
4-[(4-ethoxyphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43018756
4-[(4-ethoxyphenyl)sulfamoyl]-N-piperidin-1-ylbenzamide
CID 9271299

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide (CID 26774617) is 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide is C/C=C/C=C/C(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is FADWHWCZFCJCRP-TWTPFVCWSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-5-6-7-20(25)22-23-21(26)16-8-10-17(11-9-16)24-30(27,28)19-14-12-18(13-15-19)29-4-2/h3,5-15,24H,4H2,1-2H3,(H,22,25)(H,23,26)/b5-3+,7-6+.
What are the key properties of 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 26774617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).