3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide

C21H27N3O6S — CID 46566213

IUPAC3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27N3O6S/c1-14(15-8-7-9-17(12-15)24(26)27)23(5)20(25)16-10-11-18(30-6)19(13-16)31(28,29)22-21(2,3)4/h7-14,22H,1-6H3
InChIKeyIFUJUXMNRYOSDR-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.51
Rot. Bonds7

About 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide

3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 46566213) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID46566213
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H27N3O6S/c1-14(15-8-7-9-17(12-15)24(26)27)23(5)20(25)16-10-11-18(30-6)19(13-16)31(28,29)22-21(2,3)4/h7-14,22H,1-6H3
InChIKeyIFUJUXMNRYOSDR-UHFFFAOYSA-N
XLogP3.51
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.51
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

4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55408209
3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55876850
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
3-(dimethylsulfamoyl)-N,4,5-trimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408224
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
2-methoxy-5-[[(3-nitrobenzoyl)amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 27663032
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-(dimethylsulfamoyl)-4-methoxy-N-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 51547725
3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
CID 51935266
3-(tert-butylsulfamoyl)-N-[1-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 43003256
3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
CID 46566250

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 46566213) is 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide is COc1ccc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is IFUJUXMNRYOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-14(15-8-7-9-17(12-15)24(26)27)23(5)20(25)16-10-11-18(30-6)19(13-16)31(28,29)22-21(2,3)4/h7-14,22H,1-6H3.
What are the key properties of 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide?
3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 46566213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).