N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide

C16H18N2O5S — CID 21178376

IUPACN-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
SMILESCC(C)(COc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-16(2,17-24(21,22)15-6-4-3-5-7-15)12-23-14-10-8-13(9-11-14)18(19)20/h3-11,17H,12H2,1-2H3
InChIKeyFYBRDUWYTPZWEI-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.73
Rot. Bonds7

About N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide

N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide (PubChem CID 21178376) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
PubChem CID21178376
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
SMILESCC(C)(COc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18N2O5S/c1-16(2,17-24(21,22)15-6-4-3-5-7-15)12-23-14-10-8-13(9-11-14)18(19)20/h3-11,17H,12H2,1-2H3
InChIKeyFYBRDUWYTPZWEI-UHFFFAOYSA-N
XLogP2.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.73
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-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
(4-nitrophenyl) N-(1-methoxy-2-methylpropan-2-yl)sulfamate
CID 156808933
4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
CID 21178372
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 39372744
2-(4-nitrophenoxy)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 19166679
N-(2-hydroxy-2-methyl-4-phenylbutyl)-4-nitrobenzenesulfonamide
CID 90498603
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
N-(1-amino-2-methylpropan-2-yl)-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975728
2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
N-(benzenesulfonamido)-(4-nitrophenoxy)phosphonamidic acid
CID 67121222

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide (CID 21178376) is N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide is CC(C)(COc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide?
The InChIKey is FYBRDUWYTPZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-16(2,17-24(21,22)15-6-4-3-5-7-15)12-23-14-10-8-13(9-11-14)18(19)20/h3-11,17H,12H2,1-2H3.
What are the key properties of N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide?
N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 21178376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).