N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

C19H20N2O6S — CID 133393206

IUPACN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCCOc1cccc2cc(C(C)Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])oc12
InChIInChI=1S/C19H20N2O6S/c1-4-26-15-9-5-7-13-11-16(27-19(13)15)12(2)20-14-8-6-10-17(28(3,24)25)18(14)21(22)23/h5-12,20H,4H2,1-3H3
InChIKeySUQXJQPSCRHBTP-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.32
Rot. Bonds7

About N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393206) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393206
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCCOc1cccc2cc(C(C)Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])oc12
InChIInChI=1S/C19H20N2O6S/c1-4-26-15-9-5-7-13-11-16(27-19(13)15)12(2)20-14-8-6-10-17(28(3,24)25)18(14)21(22)23/h5-12,20H,4H2,1-3H3
InChIKeySUQXJQPSCRHBTP-UHFFFAOYSA-N
XLogP4.32
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 51214021
N-(4-ethoxy-3-fluorophenyl)-3-methylsulfonyl-2-nitroaniline
CID 133393633
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]ethanol
CID 175788600
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393585
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]-2-methylpropan-2-ol
CID 175788612
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
CID 133414152
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133358731
1-[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 39972995
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-fluoroprop-2-enamide
CID 166417291
4-[[(1S)-1-(7-ethoxy-1-benzofuran-2-yl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 41291091

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393206) is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is CCOc1cccc2cc(C(C)Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])oc12.
What is the InChIKey of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is SUQXJQPSCRHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-4-26-15-9-5-7-13-11-16(27-19(13)15)12(2)20-14-8-6-10-17(28(3,24)25)18(14)21(22)23/h5-12,20H,4H2,1-3H3.
What are the key properties of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 404.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).