4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide

C20H25N3O6S — CID 55408209

IUPAC4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H25N3O6S/c1-13(2)21-30(27,28)19-12-16(9-10-18(19)29-5)20(24)22(4)14(3)15-7-6-8-17(11-15)23(25)26/h6-14,21H,1-5H3
InChIKeyFMAYCODOCUNMHN-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.12
Rot. Bonds8

About 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide

4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide (PubChem CID 55408209) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
PubChem CID55408209
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C20H25N3O6S/c1-13(2)21-30(27,28)19-12-16(9-10-18(19)29-5)20(24)22(4)14(3)15-7-6-8-17(11-15)23(25)26/h6-14,21H,1-5H3
InChIKeyFMAYCODOCUNMHN-UHFFFAOYSA-N
XLogP3.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46566213
2-methoxy-5-[[(3-nitrobenzoyl)amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 27663032
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55876850
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-(dimethylsulfamoyl)-N,4,5-trimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408224
4-methoxy-N-[(2-methoxyphenyl)methyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 24546681
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 38038012
3-(dimethylsulfamoyl)-4-methoxy-N-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 51547725
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 51161410
4-methoxy-N-methyl-3-(propan-2-ylsulfamoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 18170668

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide (CID 55408209) is 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide is COc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is FMAYCODOCUNMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13(2)21-30(27,28)19-12-16(9-10-18(19)29-5)20(24)22(4)14(3)15-7-6-8-17(11-15)23(25)26/h6-14,21H,1-5H3.
What are the key properties of 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide?
4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 435.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 55408209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).