N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

C18H21N3O5S — CID 60535171

IUPACN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S/c1-12-16(6-5-7-17(12)21(23)24)18(22)19-13(2)14-8-10-15(11-9-14)27(25,26)20(3)4/h5-11,13H,1-4H3,(H,19,22)
InChIKeyIZYLNOIXIYUFDJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.64
Rot. Bonds6

About N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 60535171) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID60535171
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5S/c1-12-16(6-5-7-17(12)21(23)24)18(22)19-13(2)14-8-10-15(11-9-14)27(25,26)20(3)4/h5-11,13H,1-4H3,(H,19,22)
InChIKeyIZYLNOIXIYUFDJ-UHFFFAOYSA-N
XLogP2.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47063674
2,3-dichloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]benzamide
CID 55894518
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
3-amino-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 67401938
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60556544
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (CID 60535171) is N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(C)c2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is IZYLNOIXIYUFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-16(6-5-7-17(12)21(23)24)18(22)19-13(2)14-8-10-15(11-9-14)27(25,26)20(3)4/h5-11,13H,1-4H3,(H,19,22).
What are the key properties of N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 391.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 60535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).