methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate

C18H18N2O6S2 — CID 59477411

IUPACmethyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc2sc3cc([N+](=O)[O-])ccc3c2c1)C(C)C
InChIInChI=1S/C18H18N2O6S2/c1-10(2)17(18(21)26-3)19-28(24,25)12-5-7-15-14(9-12)13-6-4-11(20(22)23)8-16(13)27-15/h4-10,17,19H,1-3H3/t17-/m1/s1
InChIKeyPWZJILMROPRBMI-QGZVFWFLSA-N
MW422.48 g/mol
LogP3.44
Rot. Bonds6

About methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate

methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate (PubChem CID 59477411) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
PubChem CID59477411
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Namemethyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc2sc3cc([N+](=O)[O-])ccc3c2c1)C(C)C
InChIInChI=1S/C18H18N2O6S2/c1-10(2)17(18(21)26-3)19-28(24,25)12-5-7-15-14(9-12)13-6-4-11(20(22)23)8-16(13)27-15/h4-10,17,19H,1-3H3/t17-/m1/s1
InChIKeyPWZJILMROPRBMI-QGZVFWFLSA-N
XLogP3.44
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate (CID 59477411) is methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc2sc3cc([N+](=O)[O-])ccc3c2c1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate?
The InChIKey is PWZJILMROPRBMI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-10(2)17(18(21)26-3)19-28(24,25)12-5-7-15-14(9-12)13-6-4-11(20(22)23)8-16(13)27-15/h4-10,17,19H,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate?
methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate has a molecular weight of 422.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[(7-nitrodibenzothiophen-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 59477411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).