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

C21H24N2O9S — CID 55324406

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1
InChIInChI=1S/C21H24N2O9S/c1-13(2)19(22-33(27,28)18-6-4-17(29-3)5-7-18)21(24)31-11-15-9-16(23(25)26)8-14-10-30-12-32-20(14)15/h4-9,13,19,22H,10-12H2,1-3H3
InChIKeySBAJCPWIUQXLJD-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.52
Rot. Bonds9

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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55324406) has the molecular formula C21H24N2O9S and a molecular weight of 480.50 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55324406
Molecular FormulaC21H24N2O9S
Molecular Weight480.50 g/mol
Exact Mass480.12
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1
InChIInChI=1S/C21H24N2O9S/c1-13(2)19(22-33(27,28)18-6-4-17(29-3)5-7-18)21(24)31-11-15-9-16(23(25)26)8-14-10-30-12-32-20(14)15/h4-9,13,19,22H,10-12H2,1-3H3
InChIKeySBAJCPWIUQXLJD-UHFFFAOYSA-N
XLogP2.52
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
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-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133064
N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide
CID 4780611
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55324406) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)NC(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is SBAJCPWIUQXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O9S/c1-13(2)19(22-33(27,28)18-6-4-17(29-3)5-7-18)21(24)31-11-15-9-16(23(25)26)8-14-10-30-12-32-20(14)15/h4-9,13,19,22H,10-12H2,1-3H3.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 480.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55324406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).