3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline

C9H11ClN2O4S — CID 104835746

IUPAC3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-17(15,16)6-5-11-8-4-2-3-7(10)9(8)12(13)14/h2-4,11H,5-6H2,1H3
InChIKeyVZGVYHOBDFJTSD-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.70
Rot. Bonds5

About 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline

3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 104835746) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID104835746
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-17(15,16)6-5-11-8-4-2-3-7(10)9(8)12(13)14/h2-4,11H,5-6H2,1H3
InChIKeyVZGVYHOBDFJTSD-UHFFFAOYSA-N
XLogP1.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.70
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

3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-(4-methoxybutyl)-2-nitroaniline
CID 104835854
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
CID 142190638
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 104835746) is 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline is CS(=O)(=O)CCNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is VZGVYHOBDFJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-17(15,16)6-5-11-8-4-2-3-7(10)9(8)12(13)14/h2-4,11H,5-6H2,1H3.
What are the key properties of 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline has a molecular weight of 278.72 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 104835746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).