ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate

C18H19ClN2O7S — CID 100513871

IUPACethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H19ClN2O7S/c1-4-28-18(22)11-20(16-9-13(21(23)24)6-5-12(16)2)29(25,26)14-7-8-17(27-3)15(19)10-14/h5-10H,4,11H2,1-3H3
InChIKeyZEKWQUUYUAXCFR-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.32
Rot. Bonds8

About ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate

ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate (PubChem CID 100513871) has the molecular formula C18H19ClN2O7S and a molecular weight of 442.88 g/mol. Its IUPAC name is ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
PubChem CID100513871
Molecular FormulaC18H19ClN2O7S
Molecular Weight442.88 g/mol
Exact Mass442.06
IUPAC Nameethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
SMILESCCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C18H19ClN2O7S/c1-4-28-18(22)11-20(16-9-13(21(23)24)6-5-12(16)2)29(25,26)14-7-8-17(27-3)15(19)10-14/h5-10H,4,11H2,1-3H3
InChIKeyZEKWQUUYUAXCFR-UHFFFAOYSA-N
XLogP3.32
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.32
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 ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)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

ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetate
CID 100510086
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
methyl 2-(2-chloro-N-(3-chloro-4-methoxyphenyl)sulfonylanilino)acetate
CID 100510771
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate (CID 100513871) is ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate is CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate?
The InChIKey is ZEKWQUUYUAXCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S/c1-4-28-18(22)11-20(16-9-13(21(23)24)6-5-12(16)2)29(25,26)14-7-8-17(27-3)15(19)10-14/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate?
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate has a molecular weight of 442.88 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate is sourced from PubChem (CID 100513871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).