N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C23H30N4O5S — CID 4841451

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-32-19-8-6-18(7-9-19)23(25-12-2-3-13-25)17-24-21-11-10-20(16-22(21)27(28)29)33(30,31)26-14-4-5-15-26/h6-11,16,23-24H,2-5,12-15,17H2,1H3
InChIKeyZTSTZMCJXAIHKT-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.64
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 4841451) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID4841451
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESCOc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-32-19-8-6-18(7-9-19)23(25-12-2-3-13-25)17-24-21-11-10-20(16-22(21)27(28)29)33(30,31)26-14-4-5-15-26/h6-11,16,23-24H,2-5,12-15,17H2,1H3
InChIKeyZTSTZMCJXAIHKT-UHFFFAOYSA-N
XLogP3.64
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 4841451) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is COc1ccc(C(CNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])N2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is ZTSTZMCJXAIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-32-19-8-6-18(7-9-19)23(25-12-2-3-13-25)17-24-21-11-10-20(16-22(21)27(28)29)33(30,31)26-14-4-5-15-26/h6-11,16,23-24H,2-5,12-15,17H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 474.58 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 4841451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).