ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate

C19H22N2O6S — CID 50895844

IUPACethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6S/c1-4-27-19(22)13-20(16-10-8-15(9-11-16)14(2)3)28(25,26)18-7-5-6-17(12-18)21(23)24/h5-12,14H,4,13H2,1-3H3
InChIKeyFVJBOTJRSFLMEB-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.48
Rot. Bonds8

About ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate

ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate (PubChem CID 50895844) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
PubChem CID50895844
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O6S/c1-4-27-19(22)13-20(16-10-8-15(9-11-16)14(2)3)28(25,26)18-7-5-6-17(12-18)21(23)24/h5-12,14H,4,13H2,1-3H3
InChIKeyFVJBOTJRSFLMEB-UHFFFAOYSA-N
XLogP3.48
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.48
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

N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
ethyl 2-(N-methylsulfonyl-4-propan-2-ylanilino)acetate
CID 50893587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate (CID 50895844) is ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate is CCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate?
The InChIKey is FVJBOTJRSFLMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-27-19(22)13-20(16-10-8-15(9-11-16)14(2)3)28(25,26)18-7-5-6-17(12-18)21(23)24/h5-12,14H,4,13H2,1-3H3.
What are the key properties of ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate?
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate has a molecular weight of 406.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate is sourced from PubChem (CID 50895844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).