methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate

C16H16N2O6S — CID 100527987

IUPACmethyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O6S/c1-11-4-5-12(16(19)24-3)10-15(11)17(2)25(22,23)14-8-6-13(7-9-14)18(20)21/h4-10H,1-3H3
InChIKeyHAHQDMYPNSXOBX-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate

methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100527987) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID100527987
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O6S/c1-11-4-5-12(16(19)24-3)10-15(11)17(2)25(22,23)14-8-6-13(7-9-14)18(20)21/h4-10H,1-3H3
InChIKeyHAHQDMYPNSXOBX-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

methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 11537316
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate (CID 100527987) is methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is HAHQDMYPNSXOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-11-4-5-12(16(19)24-3)10-15(11)17(2)25(22,23)14-8-6-13(7-9-14)18(20)21/h4-10H,1-3H3.
What are the key properties of methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate?
methyl 4-methyl-3-[methyl-(4-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-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100527987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).