[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C17H18N2O7S2 — CID 27353986

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O7S2/c1-11-3-4-12(9-14(11)19(22)23)17(21)26-10-15(20)16-6-5-13(27-16)7-8-18-28(2,24)25/h3-6,9,18H,7-8,10H2,1-2H3
InChIKeyHOBYXYACSOYTGY-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.10
Rot. Bonds9

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 27353986) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID27353986
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O7S2/c1-11-3-4-12(9-14(11)19(22)23)17(21)26-10-15(20)16-6-5-13(27-16)7-8-18-28(2,24)25/h3-6,9,18H,7-8,10H2,1-2H3
InChIKeyHOBYXYACSOYTGY-UHFFFAOYSA-N
XLogP2.10
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55448822
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 39977010
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
CID 55449045
N-[2-[5-[2-(4-methylsulfonylphenoxy)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55450165
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 26967786
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 27313704
N-[2-[5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55449027

Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 27353986) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is HOBYXYACSOYTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-11-3-4-12(9-14(11)19(22)23)17(21)26-10-15(20)16-6-5-13(27-16)7-8-18-28(2,24)25/h3-6,9,18H,7-8,10H2,1-2H3.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 426.47 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 27353986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).