N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide

C13H20N2O5S — CID 26544689

IUPACN-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
SMILESCC(C)COCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O5S/c1-11(2)10-20-9-3-8-14-21(18,19)13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyVJSJPORTMZJVTF-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.94
Rot. Bonds9

About N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide

N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide (PubChem CID 26544689) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
PubChem CID26544689
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
SMILESCC(C)COCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O5S/c1-11(2)10-20-9-3-8-14-21(18,19)13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeyVJSJPORTMZJVTF-UHFFFAOYSA-N
XLogP1.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.94
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-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
N-[4-[(1S,2S,3R)-2-bromo-3-propan-2-ylcyclohexyl]oxybutyl]-4-nitrobenzenesulfonamide
CID 139247652
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
2-chloro-N-[3-(2-methylpropoxy)propyl]pyridine-4-sulfonamide
CID 61247710
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide (CID 26544689) is N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide is CC(C)COCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is VJSJPORTMZJVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-11(2)10-20-9-3-8-14-21(18,19)13-6-4-12(5-7-13)15(16)17/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide?
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 26544689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).