ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate

C11H13ClN2O6S — CID 80719162

IUPACethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H13ClN2O6S/c1-3-20-11(15)6-13-21(18,19)10-5-9(14(16)17)8(12)4-7(10)2/h4-5,13H,3,6H2,1-2H3
InChIKeyDTLRHJFEANRYIF-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.40
Rot. Bonds6

About ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate

ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate (PubChem CID 80719162) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
PubChem CID80719162
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Nameethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C11H13ClN2O6S/c1-3-20-11(15)6-13-21(18,19)10-5-9(14(16)17)8(12)4-7(10)2/h4-5,13H,3,6H2,1-2H3
InChIKeyDTLRHJFEANRYIF-UHFFFAOYSA-N
XLogP1.40
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
ethyl 2-[(5-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921322
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-N-(1-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042173
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 115902930
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate (CID 80719162) is ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate?
The InChIKey is DTLRHJFEANRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-3-20-11(15)6-13-21(18,19)10-5-9(14(16)17)8(12)4-7(10)2/h4-5,13H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate?
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate has a molecular weight of 336.75 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 80719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).