ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C17H18N2O6S — CID 100540686

IUPACethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H18N2O6S/c1-4-25-17(20)13-6-5-7-14(10-13)18(3)26(23,24)16-11-15(19(21)22)9-8-12(16)2/h5-11H,4H2,1-3H3
InChIKeyYOBFYCJCHHNYHK-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100540686) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID100540686
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Nameethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C17H18N2O6S/c1-4-25-17(20)13-6-5-7-14(10-13)18(3)26(23,24)16-11-15(19(21)22)9-8-12(16)2/h5-11H,4H2,1-3H3
InChIKeyYOBFYCJCHHNYHK-UHFFFAOYSA-N
XLogP2.91
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.91
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-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551805
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
ethyl 3-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-ethylamino]benzoate
CID 55917043
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 100540686) is ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is CCOC(=O)c1cccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is YOBFYCJCHHNYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-4-25-17(20)13-6-5-7-14(10-13)18(3)26(23,24)16-11-15(19(21)22)9-8-12(16)2/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 378.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100540686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).