N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline

C12H18N2O4S — CID 56789851

IUPACN-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O4S/c1-4-19(17,18)8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3
InChIKeyIXGVVSUJUHWRBQ-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.14
Rot. Bonds6

About N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline

N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline (PubChem CID 56789851) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
PubChem CID56789851
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O4S/c1-4-19(17,18)8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3
InChIKeyIXGVVSUJUHWRBQ-UHFFFAOYSA-N
XLogP2.14
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.14
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

N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
CID 115917176
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
4-bromo-N-(1-methylsulfonylpropan-2-yl)-3-nitroaniline
CID 79767381
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline (CID 56789851) is N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline is CCS(=O)(=O)CC(C)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline?
The InChIKey is IXGVVSUJUHWRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-19(17,18)8-10(3)13-11-5-6-12(14(15)16)9(2)7-11/h5-7,10,13H,4,8H2,1-3H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline?
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline has a molecular weight of 286.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 56789851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).