5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C23H31N5O5S — CID 2931992

IUPAC5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C23H31N5O5S/c1-19-2-5-21(6-3-19)34(31,32)27-12-10-26(11-13-27)20-4-7-23(28(29)30)22(18-20)24-8-9-25-14-16-33-17-15-25/h2-7,18,24H,8-17H2,1H3
InChIKeyLVCCNLVTWYMBGM-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.16
Rot. Bonds8

About 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 2931992) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID2931992
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C23H31N5O5S/c1-19-2-5-21(6-3-19)34(31,32)27-12-10-26(11-13-27)20-4-7-23(28(29)30)22(18-20)24-8-9-25-14-16-33-17-15-25/h2-7,18,24H,8-17H2,1H3
InChIKeyLVCCNLVTWYMBGM-UHFFFAOYSA-N
XLogP2.16
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 2931992) is 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is LVCCNLVTWYMBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-19-2-5-21(6-3-19)34(31,32)27-12-10-26(11-13-27)20-4-7-23(28(29)30)22(18-20)24-8-9-25-14-16-33-17-15-25/h2-7,18,24H,8-17H2,1H3.
What are the key properties of 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 489.60 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 2931992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).