methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate

C8H9ClN2O6S2 — CID 80742032

IUPACmethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O6S2/c1-10(4-6(12)17-2)19(15,16)7-3-5(11(13)14)8(9)18-7/h3H,4H2,1-2H3
InChIKeyXKBBBYBILRMCCY-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.10
Rot. Bonds5

About methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate

methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate (PubChem CID 80742032) has the molecular formula C8H9ClN2O6S2 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
PubChem CID80742032
Molecular FormulaC8H9ClN2O6S2
Molecular Weight328.76 g/mol
Exact Mass327.96
IUPAC Namemethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O6S2/c1-10(4-6(12)17-2)19(15,16)7-3-5(11(13)14)8(9)18-7/h3H,4H2,1-2H3
InChIKeyXKBBBYBILRMCCY-UHFFFAOYSA-N
XLogP1.10
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.10
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106915188
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
5-chloro-N-cyclohexyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742364
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80735745
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate (CID 80742032) is methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate?
The InChIKey is XKBBBYBILRMCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O6S2/c1-10(4-6(12)17-2)19(15,16)7-3-5(11(13)14)8(9)18-7/h3H,4H2,1-2H3.
What are the key properties of methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate?
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate has a molecular weight of 328.76 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 80742032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).