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

C9H11ClN2O4S — CID 113315986

IUPAC5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-17(15,16)5-4-11-8-6-7(10)2-3-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyWFWSYWRGRNHYGL-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.70
Rot. Bonds5

About 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline

5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 113315986) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID113315986
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-17(15,16)5-4-11-8-6-7(10)2-3-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyWFWSYWRGRNHYGL-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

5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 113315986) is 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline is CS(=O)(=O)CCNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is WFWSYWRGRNHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-17(15,16)5-4-11-8-6-7(10)2-3-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline?
5-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 5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 113315986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).