4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide

C19H23N3O5S — CID 2216396

IUPAC4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
SMILESCN(CCCC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-21(28(26,27)18-11-9-17(10-12-18)22(24)25)15-5-8-19(23)20-14-13-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23)
InChIKeyOMIKAEKFWKDIOE-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.35
Rot. Bonds10

About 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide

4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide (PubChem CID 2216396) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
PubChem CID2216396
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide
SMILESCN(CCCC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-21(28(26,27)18-11-9-17(10-12-18)22(24)25)15-5-8-19(23)20-14-13-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23)
InChIKeyOMIKAEKFWKDIOE-UHFFFAOYSA-N
XLogP2.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide (CID 2216396) is 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide is CN(CCCC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide?
The InChIKey is OMIKAEKFWKDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-21(28(26,27)18-11-9-17(10-12-18)22(24)25)15-5-8-19(23)20-14-13-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-15H2,1H3,(H,20,23).
What are the key properties of 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide?
4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide has a molecular weight of 405.48 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 2216396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).