2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide

C13H20N2O5S — CID 65013123

IUPAC2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(C)cc1[N+](=O)[O-])CS(N)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-11(9-21(14,18)19)8-20-13-6-5-10(2)7-12(13)15(16)17/h5-7,11H,3-4,8-9H2,1-2H3,(H2,14,18,19)
InChIKeyYXBPOJOJMRDYIK-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.99
Rot. Bonds8

About 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide

2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide (PubChem CID 65013123) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
PubChem CID65013123
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(C)cc1[N+](=O)[O-])CS(N)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-3-4-11(9-21(14,18)19)8-20-13-6-5-10(2)7-12(13)15(16)17/h5-7,11H,3-4,8-9H2,1-2H3,(H2,14,18,19)
InChIKeyYXBPOJOJMRDYIK-UHFFFAOYSA-N
XLogP1.99
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.99
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

2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
2-[(2-methoxy-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012969
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
CID 5334112
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide?
The IUPAC name of 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide (CID 65013123) is 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide.
What is the SMILES notation for 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide?
The canonical SMILES for 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide is CCCC(COc1ccc(C)cc1[N+](=O)[O-])CS(N)(=O)=O.
What is the InChIKey of 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide?
The InChIKey is YXBPOJOJMRDYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-4-11(9-21(14,18)19)8-20-13-6-5-10(2)7-12(13)15(16)17/h5-7,11H,3-4,8-9H2,1-2H3,(H2,14,18,19).
What are the key properties of 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide?
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide is sourced from PubChem (CID 65013123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).