5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C17H27N5O5S — CID 2924718

IUPAC5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1
InChIInChI=1S/C17H27N5O5S/c1-28(25,26)21-8-6-20(7-9-21)15-2-3-17(22(23)24)16(14-15)18-4-5-19-10-12-27-13-11-19/h2-3,14,18H,4-13H2,1H3
InChIKeyPCIXEAQSXJGDAF-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.42
Rot. Bonds7

About 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline

5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 2924718) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID2924718
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Name5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1
InChIInChI=1S/C17H27N5O5S/c1-28(25,26)21-8-6-20(7-9-21)15-2-3-17(22(23)24)16(14-15)18-4-5-19-10-12-27-13-11-19/h2-3,14,18H,4-13H2,1H3
InChIKeyPCIXEAQSXJGDAF-UHFFFAOYSA-N
XLogP0.42
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.42
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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Related Compounds

(2,4-Dinitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2853539
4-(4-Nitro-3-piperidin-1-ylphenyl)morpholine
CID 4373472
5-Morpholino-2-nitroaniline
CID 596725
4-[3-(cyclopropylamino)-4-nitrophenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 2925722
4-(2-Nitro-5-piperidin-1-ylphenyl)morpholine
CID 2888807
N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2941238
N-(4-morpholinophenyl)-2,4-dinitroaniline
CID 2851974
4-[5-(4-Methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
4-[2-Nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]morpholine
CID 2914355
4-[5-(4-Ethylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2916492
N-[2-(4-morpholinyl)ethyl]-2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]aniline
CID 2919661
(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2931992

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 2924718) is 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline is CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1.
What is the InChIKey of 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is PCIXEAQSXJGDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c1-28(25,26)21-8-6-20(7-9-21)15-2-3-17(22(23)24)16(14-15)18-4-5-19-10-12-27-13-11-19/h2-3,14,18H,4-13H2,1H3.
What are the key properties of 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 413.50 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 2924718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).