(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

C21H21NO8S — CID 46693875

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C21H21NO8S/c23-20(21(8-4-5-9-21)31(26,27)18-6-2-1-3-7-18)29-13-16-11-17(22(24)25)10-15-12-28-14-30-19(15)16/h1-3,6-7,10-11H,4-5,8-9,12-14H2
InChIKeyTVUPZOLLIYNLBU-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.29
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (PubChem CID 46693875) has the molecular formula C21H21NO8S and a molecular weight of 447.47 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
PubChem CID46693875
Molecular FormulaC21H21NO8S
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C21H21NO8S/c23-20(21(8-4-5-9-21)31(26,27)18-6-2-1-3-7-18)29-13-16-11-17(22(24)25)10-15-12-28-14-30-19(15)16/h1-3,6-7,10-11H,4-5,8-9,12-14H2
InChIKeyTVUPZOLLIYNLBU-UHFFFAOYSA-N
XLogP3.29
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.29
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 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyladamantane-1-carboxylate
CID 4213722
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 18774797
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(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-ethyl-4-methylquinoline-3-carboxylate
CID 8536483

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate (CID 46693875) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1(S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
The InChIKey is TVUPZOLLIYNLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8S/c23-20(21(8-4-5-9-21)31(26,27)18-6-2-1-3-7-18)29-13-16-11-17(22(24)25)10-15-12-28-14-30-19(15)16/h1-3,6-7,10-11H,4-5,8-9,12-14H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 3.29, 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 1-(benzenesulfonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46693875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).