methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate

C16H16N2O6S2 — CID 169372516

IUPACmethyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S2/c1-11-3-6-13(7-4-11)26(22,23)17-12-5-8-15(14(9-12)18(20)21)25-10-16(19)24-2/h3-9,17H,10H2,1-2H3
InChIKeyVSKRMMVXSVRITH-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.97
Rot. Bonds7

About methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate

methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate (PubChem CID 169372516) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
PubChem CID169372516
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Namemethyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S2/c1-11-3-6-13(7-4-11)26(22,23)17-12-5-8-15(14(9-12)18(20)21)25-10-16(19)24-2/h3-9,17H,10H2,1-2H3
InChIKeyVSKRMMVXSVRITH-UHFFFAOYSA-N
XLogP2.97
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.97
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

methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
CID 168594970
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
methyl 2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]acetate
CID 8841355
1-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]piperidine-4-carboxamide
CID 169371095
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22775049
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate (CID 169372516) is methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate is COC(=O)CSc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate?
The InChIKey is VSKRMMVXSVRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-11-3-6-13(7-4-11)26(22,23)17-12-5-8-15(14(9-12)18(20)21)25-10-16(19)24-2/h3-9,17H,10H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate?
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate has a molecular weight of 396.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 169372516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).