(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate

C17H14F5NO4S — CID 42902975

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-8-3-5-10(6-4-8)28(25,26)23-9(2)17(24)27-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6,9,23H,7H2,1-2H3
InChIKeyRNCXIXHKBFTHLR-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.10
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 42902975) has the molecular formula C17H14F5NO4S and a molecular weight of 423.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID42902975
Molecular FormulaC17H14F5NO4S
Molecular Weight423.36 g/mol
Exact Mass423.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H14F5NO4S/c1-8-3-5-10(6-4-8)28(25,26)23-9(2)17(24)27-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6,9,23H,7H2,1-2H3
InChIKeyRNCXIXHKBFTHLR-UHFFFAOYSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

methyl 4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxymethyl]benzoate
CID 8843545
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
2-(2-fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24661817
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565625
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate (CID 42902975) is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(C)C(=O)OCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is RNCXIXHKBFTHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO4S/c1-8-3-5-10(6-4-8)28(25,26)23-9(2)17(24)27-7-11-12(18)14(20)16(22)15(21)13(11)19/h3-6,9,23H,7H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 423.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42902975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).