methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate

C18H19N3O8S — CID 18209003

IUPACmethyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O8S/c1-20(2)30(26,27)14-5-6-16(28-3)15(10-14)19-17(22)11-7-12(18(23)29-4)9-13(8-11)21(24)25/h5-10H,1-4H3,(H,19,22)
InChIKeySRHZHGVPLYMMOZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 18209003) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
PubChem CID18209003
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Namemethyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O8S/c1-20(2)30(26,27)14-5-6-16(28-3)15(10-14)19-17(22)11-7-12(18(23)29-4)9-13(8-11)21(24)25/h5-10H,1-4H3,(H,19,22)
InChIKeySRHZHGVPLYMMOZ-UHFFFAOYSA-N
XLogP1.89
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-nitrobenzamide
CID 7921738
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,4-dimethoxybenzamide
CID 7921753
3-(dimethylsulfamoyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 55341476
1-N,3-N-bis(2,5-dimethoxyphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 1116125
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(methylamino)-5-nitrobenzamide
CID 16963244
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluorobenzamide
CID 7750677
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128
3-bromo-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 7750690
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methoxy-5-methylbenzamide
CID 9047184
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
3-cyano-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 7750655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate (CID 18209003) is methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is SRHZHGVPLYMMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-20(2)30(26,27)14-5-6-16(28-3)15(10-14)19-17(22)11-7-12(18(23)29-4)9-13(8-11)21(24)25/h5-10H,1-4H3,(H,19,22).
What are the key properties of methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 437.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18209003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).