2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

C15H8ClF6NO4S — CID 156851949

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H8ClF6NO4S/c16-8-3-7(17)2-1-6(8)4-23(5-9(24)25)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h1-3H,4-5H2,(H,24,25)
InChIKeySGBJGQMTTRVIIS-UHFFFAOYSA-N
MW447.74 g/mol
LogP3.45
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (PubChem CID 156851949) has the molecular formula C15H8ClF6NO4S and a molecular weight of 447.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
PubChem CID156851949
Molecular FormulaC15H8ClF6NO4S
Molecular Weight447.74 g/mol
Exact Mass446.98
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H8ClF6NO4S/c16-8-3-7(17)2-1-6(8)4-23(5-9(24)25)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h1-3H,4-5H2,(H,24,25)
InChIKeySGBJGQMTTRVIIS-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.74
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate
CID 156851734
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 167858709
4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 156851640
2-[(2-chloro-4-fluorophenyl)sulfonyl-ethylamino]acetic acid
CID 54900227
2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methylphenyl]acetamide
CID 166728138
4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid
CID 156851781
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
CID 156851831
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
N-[(2-chloro-4-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 47096592
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (CID 156851949) is 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The InChIKey is SGBJGQMTTRVIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6NO4S/c16-8-3-7(17)2-1-6(8)4-23(5-9(24)25)28(26,27)15-13(21)11(19)10(18)12(20)14(15)22/h1-3H,4-5H2,(H,24,25).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid has a molecular weight of 447.74 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 156851949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).