N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline

C13H20N2O5S — CID 83003069

IUPACN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O5S/c1-9(2)20-13-7-11(5-6-12(13)15(16)17)14-10(3)8-21(4,18)19/h5-7,9-10,14H,8H2,1-4H3
InChIKeyKQIKCVKOZZKAHQ-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.23
Rot. Bonds7

About N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline

N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline (PubChem CID 83003069) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
PubChem CID83003069
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H20N2O5S/c1-9(2)20-13-7-11(5-6-12(13)15(16)17)14-10(3)8-21(4,18)19/h5-7,9-10,14H,8H2,1-4H3
InChIKeyKQIKCVKOZZKAHQ-UHFFFAOYSA-N
XLogP2.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline (CID 83003069) is N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline is CC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
The InChIKey is KQIKCVKOZZKAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)20-13-7-11(5-6-12(13)15(16)17)14-10(3)8-21(4,18)19/h5-7,9-10,14H,8H2,1-4H3.
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline?
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline has a molecular weight of 316.38 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline is sourced from PubChem (CID 83003069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).