3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline

C10H13ClN2O4S — CID 82864442

IUPAC3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H13ClN2O4S/c1-7(6-18(2,16)17)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyHJJWSCAWIVBUCT-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.09
Rot. Bonds5

About 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline

3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline (PubChem CID 82864442) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
PubChem CID82864442
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H13ClN2O4S/c1-7(6-18(2,16)17)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyHJJWSCAWIVBUCT-UHFFFAOYSA-N
XLogP2.09
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.09
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

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
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
CID 64631374
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830588
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
CID 161191303
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
2-chloro-N,N-dimethyl-5-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64631355
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The IUPAC name of 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline (CID 82864442) is 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The canonical SMILES for 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline is CC(CS(C)(=O)=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
The InChIKey is HJJWSCAWIVBUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-7(6-18(2,16)17)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline?
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline has a molecular weight of 292.74 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline is sourced from PubChem (CID 82864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).