ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate

C17H17ClN2O6S — CID 100536678

IUPACethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17ClN2O6S/c1-3-26-17(21)11-19(15-7-5-4-6-14(15)18)27(24,25)16-10-13(20(22)23)9-8-12(16)2/h4-10H,3,11H2,1-2H3
InChIKeyLNKUADSRHJRMKE-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.32
Rot. Bonds7

About ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate

ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100536678) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
PubChem CID100536678
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Nameethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H17ClN2O6S/c1-3-26-17(21)11-19(15-7-5-4-6-14(15)18)27(24,25)16-10-13(20(22)23)9-8-12(16)2/h4-10H,3,11H2,1-2H3
InChIKeyLNKUADSRHJRMKE-UHFFFAOYSA-N
XLogP3.32
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
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-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 91730126
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 4787291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate (CID 100536678) is ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is LNKUADSRHJRMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-3-26-17(21)11-19(15-7-5-4-6-14(15)18)27(24,25)16-10-13(20(22)23)9-8-12(16)2/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 412.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100536678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).