(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

C20H21FN2O8S — CID 55324466

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H21FN2O8S/c1-12(2)18(22-32(27,28)17-6-4-3-5-16(17)21)20(24)30-10-14-8-15(23(25)26)7-13-9-29-11-31-19(13)14/h3-8,12,18,22H,9-11H2,1-2H3
InChIKeyDDTIZVCMVJKYPX-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.65
Rot. Bonds8

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55324466) has the molecular formula C20H21FN2O8S and a molecular weight of 468.46 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55324466
Molecular FormulaC20H21FN2O8S
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H21FN2O8S/c1-12(2)18(22-32(27,28)17-6-4-3-5-16(17)21)20(24)30-10-14-8-15(23(25)26)7-13-9-29-11-31-19(13)14/h3-8,12,18,22H,9-11H2,1-2H3
InChIKeyDDTIZVCMVJKYPX-UHFFFAOYSA-N
XLogP2.65
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55928632
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[5-(2-fluorophenyl)furan-2-yl]propanoate
CID 55445136
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
(5-cyano-2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55936006
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 55324466) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DDTIZVCMVJKYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O8S/c1-12(2)18(22-32(27,28)17-6-4-3-5-16(17)21)20(24)30-10-14-8-15(23(25)26)7-13-9-29-11-31-19(13)14/h3-8,12,18,22H,9-11H2,1-2H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 468.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55324466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).