2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid

C17H20N2O5S — CID 87484487

IUPAC2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
SMILESCCN(CCc1cc(C)ccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-3-18(15-5-7-16(8-6-15)19(20)21)11-10-14-12-13(2)4-9-17(14)25(22,23)24/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,24)
InChIKeySMIXTNVDGCDPJY-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.22
Rot. Bonds7

About 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid

2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid (PubChem CID 87484487) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
PubChem CID87484487
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid
SMILESCCN(CCc1cc(C)ccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O5S/c1-3-18(15-5-7-16(8-6-15)19(20)21)11-10-14-12-13(2)4-9-17(14)25(22,23)24/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,24)
InChIKeySMIXTNVDGCDPJY-UHFFFAOYSA-N
XLogP3.22
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
(N-ethyl-4-nitroanilino)methanol
CID 19938996
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-[3-[bis(diethoxyphosphorylmethyl)amino]propyl]-4-methylbenzenesulfonic acid
CID 90358903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid (CID 87484487) is 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid is CCN(CCc1cc(C)ccc1S(=O)(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is SMIXTNVDGCDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-18(15-5-7-16(8-6-15)19(20)21)11-10-14-12-13(2)4-9-17(14)25(22,23)24/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid?
2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 364.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-4-nitroanilino)ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87484487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).