methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate

C17H16N2O8S — CID 101078520

IUPACmethyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)c2c(C(=O)OC)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O8S/c1-18(15-13(17(21)27-3)5-4-6-14(15)19(22)23)28(24,25)12-9-7-11(8-10-12)16(20)26-2/h4-10H,1-3H3
InChIKeyGXMGSGPBIDCALE-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.99
Rot. Bonds6

About methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate

methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate (PubChem CID 101078520) has the molecular formula C17H16N2O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
PubChem CID101078520
Molecular FormulaC17H16N2O8S
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Namemethyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)c2c(C(=O)OC)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O8S/c1-18(15-13(17(21)27-3)5-4-6-14(15)19(22)23)28(24,25)12-9-7-11(8-10-12)16(20)26-2/h4-10H,1-3H3
InChIKeyGXMGSGPBIDCALE-UHFFFAOYSA-N
XLogP1.99
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-[2-(dimethylamino)ethynyl]-3-nitrobenzoate
CID 143544575
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
methyl 4-(2-methoxycarbonylphenyl)sulfonyl-3-nitrobenzoate
CID 135329160
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate (CID 101078520) is methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate is COC(=O)c1ccc(S(=O)(=O)N(C)c2c(C(=O)OC)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate?
The InChIKey is GXMGSGPBIDCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8S/c1-18(15-13(17(21)27-3)5-4-6-14(15)19(22)23)28(24,25)12-9-7-11(8-10-12)16(20)26-2/h4-10H,1-3H3.
What are the key properties of methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate?
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate has a molecular weight of 408.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate is sourced from PubChem (CID 101078520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).