N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide

C20H25N3O5S — CID 11774453

IUPACN-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-20(2,3)21-19(24)16(14-13-15-9-5-4-6-10-15)22-29(27,28)18-12-8-7-11-17(18)23(25)26/h4-12,16,22H,13-14H2,1-3H3,(H,21,24)
InChIKeySZGAIETXVYBTDJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.79
Rot. Bonds8

About N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide

N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide (PubChem CID 11774453) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide
PubChem CID11774453
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-20(2,3)21-19(24)16(14-13-15-9-5-4-6-10-15)22-29(27,28)18-12-8-7-11-17(18)23(25)26/h4-12,16,22H,13-14H2,1-3H3,(H,21,24)
InChIKeySZGAIETXVYBTDJ-UHFFFAOYSA-N
XLogP2.79
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.79
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'}

Analyze N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide (CID 11774453) is N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide?
The InChIKey is SZGAIETXVYBTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-20(2,3)21-19(24)16(14-13-15-9-5-4-6-10-15)22-29(27,28)18-12-8-7-11-17(18)23(25)26/h4-12,16,22H,13-14H2,1-3H3,(H,21,24).
What are the key properties of N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide?
N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide has a molecular weight of 419.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-nitrophenyl)sulfonylamino]-4-phenylbutanamide is sourced from PubChem (CID 11774453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).