3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide

C18H21N3O6S — CID 55876850

IUPAC3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H21N3O6S/c1-12(13-6-5-7-15(10-13)21(23)24)19-18(22)14-8-9-16(27-4)17(11-14)28(25,26)20(2)3/h5-12H,1-4H3,(H,19,22)
InChIKeyWTFBZFBGOPAPLH-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.34
Rot. Bonds7

About 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide

3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 55876850) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID55876850
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H21N3O6S/c1-12(13-6-5-7-15(10-13)21(23)24)19-18(22)14-8-9-16(27-4)17(11-14)28(25,26)20(2)3/h5-12H,1-4H3,(H,19,22)
InChIKeyWTFBZFBGOPAPLH-UHFFFAOYSA-N
XLogP2.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.34
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

N-[(1S)-1-(3-bromophenyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 28557745
3-(dimethylsulfamoyl)-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764009
3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46566213
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]propanoic acid
CID 119370205
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55408209
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 55579730
3-(diethylsulfamoyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 43874005
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
3-(dimethylsulfamoyl)-4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 92517191

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 55876850) is 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide is COc1ccc(C(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is WTFBZFBGOPAPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-12(13-6-5-7-15(10-13)21(23)24)19-18(22)14-8-9-16(27-4)17(11-14)28(25,26)20(2)3/h5-12H,1-4H3,(H,19,22).
What are the key properties of 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide?
3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 407.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 55876850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).