4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C24H25FN4O5S3 — CID 3601471

IUPAC4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1
InChIInChI=1S/C24H25FN4O5S3/c1-3-29(4-2)37(33,34)19-14-12-17(13-15-19)23(30)27-24(35)26-18-8-7-9-20(16-18)36(31,32)28-22-11-6-5-10-21(22)25/h5-16,28H,3-4H2,1-2H3,(H2,26,27,30,35)
InChIKeyFZLNCEAPTXQUKD-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.78
Rot. Bonds9

About 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 3601471) has the molecular formula C24H25FN4O5S3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID3601471
Molecular FormulaC24H25FN4O5S3
Molecular Weight564.69 g/mol
Exact Mass564.10
IUPAC Name4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1
InChIInChI=1S/C24H25FN4O5S3/c1-3-29(4-2)37(33,34)19-14-12-17(13-15-19)23(30)27-24(35)26-18-8-7-9-20(16-18)36(31,32)28-22-11-6-5-10-21(22)25/h5-16,28H,3-4H2,1-2H3,(H2,26,27,30,35)
InChIKeyFZLNCEAPTXQUKD-UHFFFAOYSA-N
XLogP3.78
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
N-ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]benzamide
CID 55406945
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5178536
4-acetamido-N-[3-(diethylsulfamoyl)phenyl]benzamide
CID 7760016
3-[(2-fluorophenyl)sulfamoyl]-N-(3-methylphenyl)benzamide
CID 26537969
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
methyl 3-[[4-(diethylsulfamoyl)benzoyl]amino]benzoate
CID 2676516
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-(furan-2-ylmethyl)thiourea
CID 8614305
1-[3-[(2-fluorophenyl)sulfamoyl]phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8614308
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
CID 5010403
N-[3-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 4800184

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 3601471) is 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is FZLNCEAPTXQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S3/c1-3-29(4-2)37(33,34)19-14-12-17(13-15-19)23(30)27-24(35)26-18-8-7-9-20(16-18)36(31,32)28-22-11-6-5-10-21(22)25/h5-16,28H,3-4H2,1-2H3,(H2,26,27,30,35).
What are the key properties of 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 564.69 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3601471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).