N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide

C17H20N2O5S — CID 69379381

IUPACN-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-12-5-4-6-13(2)17(12)24-14(3)11-18-25(22,23)16-9-7-15(8-10-16)19(20)21/h4-10,14,18H,11H2,1-3H3
InChIKeyOTAUWPWXRKAYSI-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide

N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide (PubChem CID 69379381) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
PubChem CID69379381
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
SMILESCc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-12-5-4-6-13(2)17(12)24-14(3)11-18-25(22,23)16-9-7-15(8-10-16)19(20)21/h4-10,14,18H,11H2,1-3H3
InChIKeyOTAUWPWXRKAYSI-UHFFFAOYSA-N
XLogP2.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.96
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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Related Compounds

N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
N-[2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-nitrobenzenesulfonamide
CID 16831470
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-(2-ethyl-6-methylphenyl)-4-nitrobenzenesulfonamide
CID 796499
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine
CID 57064426
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide (CID 69379381) is N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide is Cc1cccc(C)c1OC(C)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is OTAUWPWXRKAYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12-5-4-6-13(2)17(12)24-14(3)11-18-25(22,23)16-9-7-15(8-10-16)19(20)21/h4-10,14,18H,11H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide?
N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 69379381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).