N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide

C12H18N2O5S — CID 87024852

IUPACN-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-10(2)9-19-8-7-13-20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyJQUOWUBVWHJIRT-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.55
Rot. Bonds8

About N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide

N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 87024852) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
PubChem CID87024852
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-10(2)9-19-8-7-13-20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyJQUOWUBVWHJIRT-UHFFFAOYSA-N
XLogP1.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
3-N-[2-(2-methylpropoxy)ethyl]benzene-1,3-disulfonamide
CID 115588283
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
CID 43606335
2-methyl-N-[2-(2-methylpropoxy)ethyl]-4-nitroaniline
CID 115671729
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 135067974
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
N-[2-(2-methylpropoxy)ethyl]-2-oxochromene-6-sulfonamide
CID 87024847

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide (CID 87024852) is N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide is CC(C)COCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is JQUOWUBVWHJIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-10(2)9-19-8-7-13-20(17,18)12-5-3-11(4-6-12)14(15)16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 87024852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).