N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C21H27N3O5S — CID 2899527

IUPACN-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(C)C(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-10-6-5-7-11-17)30(28,29)19-13-9-8-12-18(19)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyDVAOOKDOYQBVFA-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.59
Rot. Bonds9

About N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 2899527) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID2899527
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(C)C(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-10-6-5-7-11-17)30(28,29)19-13-9-8-12-18(19)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyDVAOOKDOYQBVFA-UHFFFAOYSA-N
XLogP3.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.59
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'}

Analyze N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide 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-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 2899527) is N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is CC(C)C(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is DVAOOKDOYQBVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15(2)21(16(3)4)22-20(25)14-23(17-10-6-5-7-11-17)30(28,29)19-13-9-8-12-18(19)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25).
What are the key properties of N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 433.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2899527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).