4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide

C23H25N3O5S2 — CID 4847097

IUPAC4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)CCCc3cccs3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-2-31-19-12-14-21(15-13-19)33(29,30)26-18-10-8-17(9-11-18)23(28)25-24-22(27)7-3-5-20-6-4-16-32-20/h4,6,8-16,26H,2-3,5,7H2,1H3,(H,24,27)(H,25,28)
InChIKeySCVLLLUNIMWKIM-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.73
Rot. Bonds10

About 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide

4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide (PubChem CID 4847097) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
PubChem CID4847097
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)CCCc3cccs3)cc2)cc1
InChIInChI=1S/C23H25N3O5S2/c1-2-31-19-12-14-21(15-13-19)33(29,30)26-18-10-8-17(9-11-18)23(28)25-24-22(27)7-3-5-20-6-4-16-32-20/h4,6,8-16,26H,2-3,5,7H2,1H3,(H,24,27)(H,25,28)
InChIKeySCVLLLUNIMWKIM-UHFFFAOYSA-N
XLogP3.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[4-[[3-(3-methylphenoxy)propanoylamino]carbamoyl]phenyl]benzenesulfonamide
CID 26774579
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716
N-(4-ethoxyphenyl)-4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24981829
4-(4-methylpiperazin-1-yl)sulfonyl-N'-(4-thiophen-2-ylbutanoyl)benzohydrazide
CID 26011944
4-ethoxy-N-[4-[[(6-methylpyridine-3-carbonyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 30291015
4-ethoxy-N-[4-[[[(2E,4E)-hexa-2,4-dienoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774617
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
methyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109760
4-ethoxy-N-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 26774589
3-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 27621480
4-ethoxy-N-[4-[(oxetane-2-carbonylamino)carbamoyl]phenyl]benzenesulfonamide
CID 75434591
3,5-dimethoxy-N'-(4-thiophen-2-ylbutanoyl)benzohydrazide
CID 17391517

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide (CID 4847097) is 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)CCCc3cccs3)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is SCVLLLUNIMWKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-2-31-19-12-14-21(15-13-19)33(29,30)26-18-10-8-17(9-11-18)23(28)25-24-22(27)7-3-5-20-6-4-16-32-20/h4,6,8-16,26H,2-3,5,7H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide?
4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 487.60 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[(4-thiophen-2-ylbutanoylamino)carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).