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

C18H18N2O5S — CID 133393585

IUPACN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1c(C(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C18H18N2O5S/c1-11-13-7-4-5-9-15(13)25-18(11)12(2)19-14-8-6-10-16(26(3,23)24)17(14)20(21)22/h4-10,12,19H,1-3H3
InChIKeyFRYMOCFGGYXQRB-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.23
Rot. Bonds5

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

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393585) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393585
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCc1c(C(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C18H18N2O5S/c1-11-13-7-4-5-9-15(13)25-18(11)12(2)19-14-8-6-10-16(26(3,23)24)17(14)20(21)22/h4-10,12,19H,1-3H3
InChIKeyFRYMOCFGGYXQRB-UHFFFAOYSA-N
XLogP4.23
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393585) is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is Cc1c(C(C)Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])oc2ccccc12.
What is the InChIKey of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is FRYMOCFGGYXQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11-13-7-4-5-9-15(13)25-18(11)12(2)19-14-8-6-10-16(26(3,23)24)17(14)20(21)22/h4-10,12,19H,1-3H3.
What are the key properties of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 374.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).