2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide

C18H16Cl2F4N4O4S — CID 171055686

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide
SMILESNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C18H16Cl2F4N4O4S/c19-8-3-10(11(29)4-9(8)20)26-5-12(30)27-7-1-2-28(6-7)17-15(23)13(21)14(22)16(24)18(17)33(25,31)32/h3-4,7,26,29H,1-2,5-6H2,(H,27,30)(H2,25,31,32)/t7-/m0/s1
InChIKeyOTMAKQJRWDIFNC-ZETCQYMHSA-N
MW531.32 g/mol
LogP2.71
Rot. Bonds6

About 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide

2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 171055686) has the molecular formula C18H16Cl2F4N4O4S and a molecular weight of 531.32 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID171055686
Molecular FormulaC18H16Cl2F4N4O4S
Molecular Weight531.32 g/mol
Exact Mass530.02
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide
SMILESNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1
InChIInChI=1S/C18H16Cl2F4N4O4S/c19-8-3-10(11(29)4-9(8)20)26-5-12(30)27-7-1-2-28(6-7)17-15(23)13(21)14(22)16(24)18(17)33(25,31)32/h3-4,7,26,29H,1-2,5-6H2,(H,27,30)(H2,25,31,32)/t7-/m0/s1
InChIKeyOTMAKQJRWDIFNC-ZETCQYMHSA-N
XLogP2.71
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.32
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide (CID 171055686) is 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide is NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CC[C@H](NC(=O)CNc2cc(Cl)c(Cl)cc2O)C1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is OTMAKQJRWDIFNC-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H16Cl2F4N4O4S/c19-8-3-10(11(29)4-9(8)20)26-5-12(30)27-7-1-2-28(6-7)17-15(23)13(21)14(22)16(24)18(17)33(25,31)32/h3-4,7,26,29H,1-2,5-6H2,(H,27,30)(H2,25,31,32)/t7-/m0/s1.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide?
2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 531.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171055686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).