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

C24H22FN3O5S — CID 26774589

IUPAC4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3F)cc2)cc1
InChIInChI=1S/C24H22FN3O5S/c1-2-33-20-12-14-21(15-13-20)34(31,32)28-19-10-7-18(8-11-19)24(30)27-26-23(29)16-9-17-5-3-4-6-22(17)25/h3-16,28H,2H2,1H3,(H,26,29)(H,27,30)/b16-9+
InChIKeyJVMMEKOZVZCLRV-CXUHLZMHSA-N
MW483.52 g/mol
LogP3.50
Rot. Bonds8

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

4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide (PubChem CID 26774589) has the molecular formula C24H22FN3O5S and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
PubChem CID26774589
Molecular FormulaC24H22FN3O5S
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3F)cc2)cc1
InChIInChI=1S/C24H22FN3O5S/c1-2-33-20-12-14-21(15-13-20)34(31,32)28-19-10-7-18(8-11-19)24(30)27-26-23(29)16-9-17-5-3-4-6-22(17)25/h3-16,28H,2H2,1H3,(H,26,29)(H,27,30)/b16-9+
InChIKeyJVMMEKOZVZCLRV-CXUHLZMHSA-N
XLogP3.50
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.50
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'}

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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-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774617
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
N-(4-ethoxyphenyl)-3-[[(4-fluorobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 22109353
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9327654
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716
4-ethoxy-N-[4-[[(6-methylpyridine-3-carbonyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 30291015
4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
CID 4847097
3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 27620814
4-ethoxy-N-[4-[(1H-indazole-3-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 26774621
4-[(4-ethoxyphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 9419122

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide (CID 26774589) is 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccccc3F)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is JVMMEKOZVZCLRV-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H22FN3O5S/c1-2-33-20-12-14-21(15-13-20)34(31,32)28-19-10-7-18(8-11-19)24(30)27-26-23(29)16-9-17-5-3-4-6-22(17)25/h3-16,28H,2H2,1H3,(H,26,29)(H,27,30)/b16-9+.
What are the key properties of 4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide?
4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 483.52 g/mol, XLogP of 3.50, 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-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 26774589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).