4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide

C25H25N3O6S — CID 55349799

IUPAC4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3OC)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-3-34-21-13-15-22(16-14-21)35(31,32)28-20-11-8-19(9-12-20)25(30)27-26-24(29)17-10-18-6-4-5-7-23(18)33-2/h4-17,28H,3H2,1-2H3,(H,26,29)(H,27,30)/b17-10+
InChIKeyPCVIXKRJFYFDGZ-LICLKQGHSA-N
MW495.56 g/mol
LogP3.37
Rot. Bonds9

About 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide

4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide (PubChem CID 55349799) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
PubChem CID55349799
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3OC)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-3-34-21-13-15-22(16-14-21)35(31,32)28-20-11-8-19(9-12-20)25(30)27-26-24(29)17-10-18-6-4-5-7-23(18)33-2/h4-17,28H,3H2,1-2H3,(H,26,29)(H,27,30)/b17-10+
InChIKeyPCVIXKRJFYFDGZ-LICLKQGHSA-N
XLogP3.37
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774589
4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774617
4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990
3-(2-methoxyphenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 5114432
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 26775955
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
N-(4-ethoxyphenyl)-4-[2-[3-(2-methoxyphenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3657148
N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 27796134
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)benzenesulfonamide
CID 22202817
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide (CID 55349799) is 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3OC)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is PCVIXKRJFYFDGZ-LICLKQGHSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-3-34-21-13-15-22(16-14-21)35(31,32)28-20-11-8-19(9-12-20)25(30)27-26-24(29)17-10-18-6-4-5-7-23(18)33-2/h4-17,28H,3H2,1-2H3,(H,26,29)(H,27,30)/b17-10+.
What are the key properties of 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 495.56 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 55349799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).