N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide

C19H21N3O6S — CID 47852112

IUPACN-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21N3O6S/c1-19(2,3)21-18(24)12-5-7-14(8-6-12)20-17(23)13-9-15(22(25)26)11-16(10-13)29(4,27)28/h5-11H,1-4H3,(H,20,23)(H,21,24)
InChIKeyQVSQXLOSGLOXMN-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.78
Rot. Bonds5

About N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide

N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47852112) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47852112
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21N3O6S/c1-19(2,3)21-18(24)12-5-7-14(8-6-12)20-17(23)13-9-15(22(25)26)11-16(10-13)29(4,27)28/h5-11H,1-4H3,(H,20,23)(H,21,24)
InChIKeyQVSQXLOSGLOXMN-UHFFFAOYSA-N
XLogP2.78
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-tert-butyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 31699865
3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 47883641
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-tert-butyl-4-[[4-(diethylsulfamoyl)benzoyl]amino]benzamide
CID 38253660
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
CID 56522052
N-[4-(dimethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17231135
N-tert-butyl-4-[[4-(ethylsulfamoyl)benzoyl]amino]benzamide
CID 46584652
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide (CID 47852112) is N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is QVSQXLOSGLOXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-19(2,3)21-18(24)12-5-7-14(8-6-12)20-17(23)13-9-15(22(25)26)11-16(10-13)29(4,27)28/h5-11H,1-4H3,(H,20,23)(H,21,24).
What are the key properties of N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide?
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 419.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47852112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).