tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate

C19H16ClF6NO4S — CID 156851734

IUPACtert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H16ClF6NO4S/c1-19(2,3)31-12(28)8-27(7-9-4-5-10(21)6-11(9)20)32(29,30)18-16(25)14(23)13(22)15(24)17(18)26/h4-6H,7-8H2,1-3H3
InChIKeyFCDMHMUDFSBZGF-UHFFFAOYSA-N
MW503.85 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate

tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate (PubChem CID 156851734) has the molecular formula C19H16ClF6NO4S and a molecular weight of 503.85 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate
PubChem CID156851734
Molecular FormulaC19H16ClF6NO4S
Molecular Weight503.85 g/mol
Exact Mass503.04
IUPAC Nametert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H16ClF6NO4S/c1-19(2,3)31-12(28)8-27(7-9-4-5-10(21)6-11(9)20)32(29,30)18-16(25)14(23)13(22)15(24)17(18)26/h4-6H,7-8H2,1-3H3
InChIKeyFCDMHMUDFSBZGF-UHFFFAOYSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 156851949
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
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
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
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
tert-butyl 2-[(2,5-difluorophenyl)methyl-[4-(4-oxopiperidin-1-yl)phenyl]sulfonylamino]acetate
CID 22713344
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-(oxolan-3-yloxy)benzoic acid
CID 156851685
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
N-(4-acetyl-2-cyclopropyloxyphenyl)-2-[(2-chloro-4-fluorophenyl)methyl-(3,5-dichloro-2,4,6-trifluorophenyl)sulfonylamino]-N-[(3,5-dicyclopropylphenyl)methyl]acetamide
CID 170122197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate (CID 156851734) is tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate?
The InChIKey is FCDMHMUDFSBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6NO4S/c1-19(2,3)31-12(28)8-27(7-9-4-5-10(21)6-11(9)20)32(29,30)18-16(25)14(23)13(22)15(24)17(18)26/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate has a molecular weight of 503.85 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 156851734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).