N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide

C11H16N2O5S — CID 169221163

IUPACN-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide
SMILESCC(C)Oc1ccc([N+](=O)[O-])c(CNS(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O5S/c1-8(2)18-10-4-5-11(13(14)15)9(6-10)7-12-19(3,16)17/h4-6,8,12H,7H2,1-3H3
InChIKeyNLKWPTBNDAGFHM-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.43
Rot. Bonds6

About N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide

N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide (PubChem CID 169221163) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide
PubChem CID169221163
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC NameN-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide
SMILESCC(C)Oc1ccc([N+](=O)[O-])c(CNS(C)(=O)=O)c1
InChIInChI=1S/C11H16N2O5S/c1-8(2)18-10-4-5-11(13(14)15)9(6-10)7-12-19(3,16)17/h4-6,8,12H,7H2,1-3H3
InChIKeyNLKWPTBNDAGFHM-UHFFFAOYSA-N
XLogP1.43
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.43
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

1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
2-nitro-4-propan-2-yloxyphenol
CID 11820026
2-(2-nitrophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 92672267
2-(2-nitrophenyl)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 134060695
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
CID 142666167
N-[(4-chloro-5-cyclopropyl-2-nitrophenyl)methyl]methanesulfonamide
CID 169221132
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide (CID 169221163) is N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide is CC(C)Oc1ccc([N+](=O)[O-])c(CNS(C)(=O)=O)c1.
What is the InChIKey of N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide?
The InChIKey is NLKWPTBNDAGFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8(2)18-10-4-5-11(13(14)15)9(6-10)7-12-19(3,16)17/h4-6,8,12H,7H2,1-3H3.
What are the key properties of N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide?
N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 169221163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).