[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate

C18H17BrClF3N4O5S — CID 175237462

IUPAC[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate
SMILESNCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1OC(=O)C(F)(F)F
InChIInChI=1S/C18H17BrClF3N4O5S/c19-10-4-1-2-5-12(10)26-17(29)27-13-7-6-11(20)15(33(30,31)25-9-3-8-24)14(13)32-16(28)18(21,22)23/h1-2,4-7,25H,3,8-9,24H2,(H2,26,27,29)
InChIKeyTWYNXOKBBKDKNZ-UHFFFAOYSA-N
MW573.78 g/mol
LogP3.84
Rot. Bonds8

About [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate

[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate (PubChem CID 175237462) has the molecular formula C18H17BrClF3N4O5S and a molecular weight of 573.78 g/mol. Its IUPAC name is [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate
PubChem CID175237462
Molecular FormulaC18H17BrClF3N4O5S
Molecular Weight573.78 g/mol
Exact Mass571.97
IUPAC Name[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate
SMILESNCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1OC(=O)C(F)(F)F
InChIInChI=1S/C18H17BrClF3N4O5S/c19-10-4-1-2-5-12(10)26-17(29)27-13-7-6-11(20)15(33(30,31)25-9-3-8-24)14(13)32-16(28)18(21,22)23/h1-2,4-7,25H,3,8-9,24H2,(H2,26,27,29)
InChIKeyTWYNXOKBBKDKNZ-UHFFFAOYSA-N
XLogP3.84
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate (CID 175237462) is [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate is NCCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1OC(=O)C(F)(F)F.
What is the InChIKey of [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate?
The InChIKey is TWYNXOKBBKDKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N4O5S/c19-10-4-1-2-5-12(10)26-17(29)27-13-7-6-11(20)15(33(30,31)25-9-3-8-24)14(13)32-16(28)18(21,22)23/h1-2,4-7,25H,3,8-9,24H2,(H2,26,27,29).
What are the key properties of [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate?
[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate has a molecular weight of 573.78 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).