4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide

C20H23ClFN3O5S — CID 43004132

IUPAC4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H23ClFN3O5S/c1-4-25(5-2)31(28,29)16-10-11-18(21)17(12-16)20(27)24-23-19(26)13(3)30-15-8-6-14(22)7-9-15/h6-13H,4-5H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyBNYCNZRSENDIJM-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.74
Rot. Bonds8

About 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide

4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide (PubChem CID 43004132) has the molecular formula C20H23ClFN3O5S and a molecular weight of 471.94 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
PubChem CID43004132
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Name4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1
InChIInChI=1S/C20H23ClFN3O5S/c1-4-25(5-2)31(28,29)16-10-11-18(21)17(12-16)20(27)24-23-19(26)13(3)30-15-8-6-14(22)7-9-15/h6-13H,4-5H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyBNYCNZRSENDIJM-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(4-fluorophenoxy)propanamide
CID 43000311
2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
CID 9367206
4-chloro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 24638274
N'-[(2S)-2-(4-chlorophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 684854
3-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-hydroxybenzohydrazide
CID 31720433
3,5-difluoro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 4820872
5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide
CID 55343944
4-chloro-3-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 26011408
N-[(2R)-butan-2-yl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2478774
3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43004149
4-(diethylaminomethyl)-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 43070007

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide (CID 43004132) is 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1.
What is the InChIKey of 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
The InChIKey is BNYCNZRSENDIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/c1-4-25(5-2)31(28,29)16-10-11-18(21)17(12-16)20(27)24-23-19(26)13(3)30-15-8-6-14(22)7-9-15/h6-13H,4-5H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide?
4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide has a molecular weight of 471.94 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 43004132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).