propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate

C18H20N2O6S — CID 50889976

IUPACpropan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O6S/c1-13(2)26-18(21)12-19(15-7-4-6-14(3)10-15)27(24,25)17-9-5-8-16(11-17)20(22)23/h4-11,13H,12H2,1-3H3
InChIKeyZXYJIPSOKYAQJM-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.05
Rot. Bonds7

About propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate

propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50889976) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
PubChem CID50889976
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namepropan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O6S/c1-13(2)26-18(21)12-19(15-7-4-6-14(3)10-15)27(24,25)17-9-5-8-16(11-17)20(22)23/h4-11,13H,12H2,1-3H3
InChIKeyZXYJIPSOKYAQJM-UHFFFAOYSA-N
XLogP3.05
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.05
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-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893738
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891296

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate (CID 50889976) is propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate is Cc1cccc(N(CC(=O)OC(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is ZXYJIPSOKYAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13(2)26-18(21)12-19(15-7-4-6-14(3)10-15)27(24,25)17-9-5-8-16(11-17)20(22)23/h4-11,13H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 392.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50889976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).