4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline

C11H14F2N2O4S2 — CID 133311900

IUPAC4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
SMILESCSCC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4S2/c1-7(6-20-2)14-9-4-3-8(5-10(9)15(16)17)21(18,19)11(12)13/h3-5,7,11,14H,6H2,1-2H3
InChIKeyANNJPNUSRNVKHD-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.75
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline

4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline (PubChem CID 133311900) has the molecular formula C11H14F2N2O4S2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
PubChem CID133311900
Molecular FormulaC11H14F2N2O4S2
Molecular Weight340.37 g/mol
Exact Mass340.04
IUPAC Name4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
SMILESCSCC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O4S2/c1-7(6-20-2)14-9-4-3-8(5-10(9)15(16)17)21(18,19)11(12)13/h3-5,7,11,14H,6H2,1-2H3
InChIKeyANNJPNUSRNVKHD-UHFFFAOYSA-N
XLogP2.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.75
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'}

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-ethoxy-3-fluoroaniline
CID 133298124
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline (CID 133311900) is 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline is CSCC(C)Nc1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
The InChIKey is ANNJPNUSRNVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4S2/c1-7(6-20-2)14-9-4-3-8(5-10(9)15(16)17)21(18,19)11(12)13/h3-5,7,11,14H,6H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline?
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline has a molecular weight of 340.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline is sourced from PubChem (CID 133311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).