2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

C16H9ClF5NO6S — CID 167858709

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9ClF5NO6S/c17-7-1-6(2-8-15(7)29-5-28-8)3-23(4-9(24)25)30(26,27)16-13(21)11(19)10(18)12(20)14(16)22/h1-2H,3-5H2,(H,24,25)
InChIKeySMCMZPNJRDCUPG-UHFFFAOYSA-N
MW473.76 g/mol
LogP3.04
Rot. Bonds6

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (PubChem CID 167858709) has the molecular formula C16H9ClF5NO6S and a molecular weight of 473.76 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
PubChem CID167858709
Molecular FormulaC16H9ClF5NO6S
Molecular Weight473.76 g/mol
Exact Mass472.98
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9ClF5NO6S/c17-7-1-6(2-8-15(7)29-5-28-8)3-23(4-9(24)25)30(26,27)16-13(21)11(19)10(18)12(20)14(16)22/h1-2H,3-5H2,(H,24,25)
InChIKeySMCMZPNJRDCUPG-UHFFFAOYSA-N
XLogP3.04
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262963
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
2-[(2-amino-2-oxoethyl)-(7-chloro-1,3-benzodioxole-5-carbonyl)amino]acetic acid
CID 107433941
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole
CID 97081302

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (CID 167858709) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1cc(Cl)c2c(c1)OCO2)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The InChIKey is SMCMZPNJRDCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF5NO6S/c17-7-1-6(2-8-15(7)29-5-28-8)3-23(4-9(24)25)30(26,27)16-13(21)11(19)10(18)12(20)14(16)22/h1-2H,3-5H2,(H,24,25).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid has a molecular weight of 473.76 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 167858709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).