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

C11H16N2O4S — CID 115627397

IUPACN-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
SMILESCCS(=O)CCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-3-18(16)7-6-12-10-5-4-9(17-2)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyQZFYCWPVVMPVDS-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.78
Rot. Bonds7

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

N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline (PubChem CID 115627397) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
PubChem CID115627397
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
SMILESCCS(=O)CCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4S/c1-3-18(16)7-6-12-10-5-4-9(17-2)8-11(10)13(14)15/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyQZFYCWPVVMPVDS-UHFFFAOYSA-N
XLogP1.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline (CID 115627397) is N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline is CCS(=O)CCNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline?
The InChIKey is QZFYCWPVVMPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-18(16)7-6-12-10-5-4-9(17-2)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-methoxy-2-nitroaniline?
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline has a molecular weight of 272.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 115627397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).