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

C17H19N3O5S — CID 60556544

IUPACN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)c2ccccc2NS(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-11-13(8-6-10-16(11)20(22)23)17(21)18-12(2)14-7-4-5-9-15(14)19-26(3,24)25/h4-10,12,19H,1-3H3,(H,18,21)
InChIKeyLDUSOVBIZKBKJP-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.77
Rot. Bonds6

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

N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 60556544) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID60556544
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(C)c2ccccc2NS(C)(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O5S/c1-11-13(8-6-10-16(11)20(22)23)17(21)18-12(2)14-7-4-5-9-15(14)19-26(3,24)25/h4-10,12,19H,1-3H3,(H,18,21)
InChIKeyLDUSOVBIZKBKJP-UHFFFAOYSA-N
XLogP2.77
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
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
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
3-(methanesulfonamido)-2-methyl-N-propan-2-ylbenzamide
CID 41454413
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
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
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 55699794

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide (CID 60556544) is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(C)c2ccccc2NS(C)(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LDUSOVBIZKBKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-11-13(8-6-10-16(11)20(22)23)17(21)18-12(2)14-7-4-5-9-15(14)19-26(3,24)25/h4-10,12,19H,1-3H3,(H,18,21).
What are the key properties of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 377.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 60556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).