2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate

C12H15N2O6S2- — CID 7063526

IUPAC2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)/p-1
InChIKeyZYSINNBAHKQHNZ-UHFFFAOYSA-M
MW347.39 g/mol
LogP0.37
Rot. Bonds8

About 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 7063526) has the molecular formula C12H15N2O6S2- and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID7063526
Molecular FormulaC12H15N2O6S2-
Molecular Weight347.39 g/mol
Exact Mass347.04
IUPAC Name2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
SMILESCC(C)CSc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)/p-1
InChIKeyZYSINNBAHKQHNZ-UHFFFAOYSA-M
XLogP0.37
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.37
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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Related Compounds

2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]-N-prop-2-enylacetamide
CID 9442203
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetamide
CID 4845163
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
4-hydrazinyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 63959621
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 47822755
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate (CID 7063526) is 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate is CC(C)CSc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is ZYSINNBAHKQHNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O6S2/c1-8(2)7-21-11-4-3-9(5-10(11)14(17)18)22(19,20)13-6-12(15)16/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate?
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 347.39 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 7063526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).