N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide

C18H21N3O5S — CID 1320521

IUPACN-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)20-27(25,26)15-10-8-14(9-11-15)19-17(22)12-13-6-4-5-7-16(13)21(23)24/h4-11,20H,12H2,1-3H3,(H,19,22)
InChIKeyNGTMOSHLPNZKQO-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.85
Rot. Bonds6

About N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide

N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide (PubChem CID 1320521) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
PubChem CID1320521
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5S/c1-18(2,3)20-27(25,26)15-10-8-14(9-11-15)19-17(22)12-13-6-4-5-7-16(13)21(23)24/h4-11,20H,12H2,1-3H3,(H,19,22)
InChIKeyNGTMOSHLPNZKQO-UHFFFAOYSA-N
XLogP2.85
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide (CID 1320521) is N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is NGTMOSHLPNZKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-18(2,3)20-27(25,26)15-10-8-14(9-11-15)19-17(22)12-13-6-4-5-7-16(13)21(23)24/h4-11,20H,12H2,1-3H3,(H,19,22).
What are the key properties of N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide?
N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 1320521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).