1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid

C18H18Cl3F3N4O6S — CID 11613999

About 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid

1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 11613999) has the molecular formula C18H18Cl3F3N4O6S and a molecular weight of 581.78 g/mol. Its IUPAC name is 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
• PubChem CID: 11613999
• Molecular Formula: C18H18Cl3F3N4O6S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 580.00
• IUPAC Name: 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
• SMILES: NCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H17Cl3N4O4S.C2HF3O2/c17-9-3-1-4-11(13(9)19)22-16(25)23-12-6-5-10(18)15(14(12)24)28(26,27)21-8-2-7-20;3-2(4,5)1(6)7/h1,3-6,21,24H,2,7-8,20H2,(H2,22,23,25);(H,6,7)
• InChIKey: ZKTJMPNHMFVMRB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid (CID 11613999) is 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid is NCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?

The InChIKey is ZKTJMPNHMFVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N4O4S.C2HF3O2/c17-9-3-1-4-11(13(9)19)22-16(25)23-12-6-5-10(18)15(14(12)24)28(26,27)21-8-2-7-20;3-2(4,5)1(6)7/h1,3-6,21,24H,2,7-8,20H2,(H2,22,23,25);(H,6,7).

What are the key properties of 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid?

1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 581.78 g/mol, XLogP of 4.26, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11613999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).