N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline

C11H16N2O5S2 — CID 115626931

IUPACN-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
SMILESCCS(=O)CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-3-19(16)7-6-12-10-5-4-9(20(2,17)18)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyOPACHFLZPSMPQJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.18
Rot. Bonds7

About N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline

N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline (PubChem CID 115626931) has the molecular formula C11H16N2O5S2 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
PubChem CID115626931
Molecular FormulaC11H16N2O5S2
Molecular Weight320.39 g/mol
Exact Mass320.05
IUPAC NameN-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
SMILESCCS(=O)CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S2/c1-3-19(16)7-6-12-10-5-4-9(20(2,17)18)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyOPACHFLZPSMPQJ-UHFFFAOYSA-N
XLogP1.18
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.18
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

N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline (CID 115626931) is N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline is CCS(=O)CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline?
The InChIKey is OPACHFLZPSMPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S2/c1-3-19(16)7-6-12-10-5-4-9(20(2,17)18)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline?
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline has a molecular weight of 320.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 115626931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).