1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C22H21ClFN5O5S3 — CID 4830404

IUPAC1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H21ClFN5O5S3/c1-29(2)37(33,34)18-5-3-4-17(13-18)25-22(35)27-26-21(30)14-6-11-19(23)20(12-14)36(31,32)28-16-9-7-15(24)8-10-16/h3-13,28H,1-2H3,(H,26,30)(H2,25,27,35)
InChIKeyRNWIRRYETMZZGH-UHFFFAOYSA-N
MW586.09 g/mol
LogP3.16
Rot. Bonds7

About 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 4830404) has the molecular formula C22H21ClFN5O5S3 and a molecular weight of 586.09 g/mol. Its IUPAC name is 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID4830404
Molecular FormulaC22H21ClFN5O5S3
Molecular Weight586.09 g/mol
Exact Mass585.04
IUPAC Name1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c1
InChIInChI=1S/C22H21ClFN5O5S3/c1-29(2)37(33,34)18-5-3-4-17(13-18)25-22(35)27-26-21(30)14-6-11-19(23)20(12-14)36(31,32)28-16-9-7-15(24)8-10-16/h3-13,28H,1-2H3,(H,26,30)(H2,25,27,35)
InChIKeyRNWIRRYETMZZGH-UHFFFAOYSA-N
XLogP3.16
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.09
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 4830404) is 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c1.
What is the InChIKey of 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is RNWIRRYETMZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O5S3/c1-29(2)37(33,34)18-5-3-4-17(13-18)25-22(35)27-26-21(30)14-6-11-19(23)20(12-14)36(31,32)28-16-9-7-15(24)8-10-16/h3-13,28H,1-2H3,(H,26,30)(H2,25,27,35).
What are the key properties of 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 586.09 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 4830404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).