2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline

C24H32N4O5S — CID 2983508

IUPAC2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1
InChIInChI=1S/C24H32N4O5S/c1-17-13-18(2)24(19(3)14-17)34(31,32)27-10-8-26(9-11-27)20-6-7-23(28(29)30)22(15-20)25-16-21-5-4-12-33-21/h6-7,13-15,21,25H,4-5,8-12,16H2,1-3H3
InChIKeyYARXZEKQPRGWNI-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.62
Rot. Bonds7

About 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline

2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline (PubChem CID 2983508) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline
PubChem CID2983508
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1
InChIInChI=1S/C24H32N4O5S/c1-17-13-18(2)24(19(3)14-17)34(31,32)27-10-8-26(9-11-27)20-6-7-23(28(29)30)22(15-20)25-16-21-5-4-12-33-21/h6-7,13-15,21,25H,4-5,8-12,16H2,1-3H3
InChIKeyYARXZEKQPRGWNI-UHFFFAOYSA-N
XLogP3.62
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.62
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 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline?
The IUPAC name of 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline (CID 2983508) is 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline.
What is the SMILES notation for 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline?
The canonical SMILES for 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1.
What is the InChIKey of 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline?
The InChIKey is YARXZEKQPRGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-17-13-18(2)24(19(3)14-17)34(31,32)27-10-8-26(9-11-27)20-6-7-23(28(29)30)22(15-20)25-16-21-5-4-12-33-21/h6-7,13-15,21,25H,4-5,8-12,16H2,1-3H3.
What are the key properties of 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline?
2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline has a molecular weight of 488.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(oxolan-2-ylmethyl)-5-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]aniline is sourced from PubChem (CID 2983508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).