(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C20H20N2O8S — CID 2640669

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20N2O8S/c23-20(14-4-3-5-18(10-14)31(26,27)21-6-1-2-7-21)29-12-16-9-17(22(24)25)8-15-11-28-13-30-19(15)16/h3-5,8-10H,1-2,6-7,11-13H2
InChIKeySAZUTXXHKZTOQJ-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.60
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2640669) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2640669
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20N2O8S/c23-20(14-4-3-5-18(10-14)31(26,27)21-6-1-2-7-21)29-12-16-9-17(22(24)25)8-15-11-28-13-30-19(15)16/h3-5,8-10H,1-2,6-7,11-13H2
InChIKeySAZUTXXHKZTOQJ-UHFFFAOYSA-N
XLogP2.60
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647093

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2640669) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SAZUTXXHKZTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8S/c23-20(14-4-3-5-18(10-14)31(26,27)21-6-1-2-7-21)29-12-16-9-17(22(24)25)8-15-11-28-13-30-19(15)16/h3-5,8-10H,1-2,6-7,11-13H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 448.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 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 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2640669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).