methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C16H16N2O6S — CID 100538012

IUPACmethyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C16H16N2O6S/c1-11-4-7-14(18(20)21)10-15(11)25(22,23)17(2)13-8-5-12(6-9-13)16(19)24-3/h4-10H,1-3H3
InChIKeyMULCLLLDWZUMJM-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100538012) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID100538012
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C16H16N2O6S/c1-11-4-7-14(18(20)21)10-15(11)25(22,23)17(2)13-8-5-12(6-9-13)16(19)24-3/h4-10H,1-3H3
InChIKeyMULCLLLDWZUMJM-UHFFFAOYSA-N
XLogP2.51
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.51
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
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 100538012) is methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is MULCLLLDWZUMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-11-4-7-14(18(20)21)10-15(11)25(22,23)17(2)13-8-5-12(6-9-13)16(19)24-3/h4-10H,1-3H3.
What are the key properties of methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 364.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100538012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).