N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide

C24H32N6O6S — CID 2941238

IUPACN-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C24H32N6O6S/c1-19(31)26-20-2-5-22(6-3-20)37(34,35)29-12-10-28(11-13-29)21-4-7-24(30(32)33)23(18-21)25-8-9-27-14-16-36-17-15-27/h2-7,18,25H,8-17H2,1H3,(H,26,31)
InChIKeyNWFWICZZNFIXLC-UHFFFAOYSA-N
MW532.62 g/mol
LogP1.81
Rot. Bonds9

About N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 2941238) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID2941238
Molecular FormulaC24H32N6O6S
Molecular Weight532.62 g/mol
Exact Mass532.21
IUPAC NameN-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C24H32N6O6S/c1-19(31)26-20-2-5-22(6-3-20)37(34,35)29-12-10-28(11-13-29)21-4-7-24(30(32)33)23(18-21)25-8-9-27-14-16-36-17-15-27/h2-7,18,25H,8-17H2,1H3,(H,26,31)
InChIKeyNWFWICZZNFIXLC-UHFFFAOYSA-N
XLogP1.81
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

CB29 (derivative 19)
CID 17560769
4-{5-[4-(Ethylsulfonyl)-1-piperazinyl]-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
2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]-N-(tetrahydro-2-furanylmethyl)aniline
CID 2932690
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide
CID 4309793
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832
N-[4-[(2-morpholin-4-ylphenyl)sulfamoyl]phenyl]acetamide
CID 4786369
N-(4-{[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 2834849
1-[4-(4-Morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4014661
N-(2-morpholin-4-ylethyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3247513

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 2941238) is N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCN4CCOCC4)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is NWFWICZZNFIXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-19(31)26-20-2-5-22(6-3-20)37(34,35)29-12-10-28(11-13-29)21-4-7-24(30(32)33)23(18-21)25-8-9-27-14-16-36-17-15-27/h2-7,18,25H,8-17H2,1H3,(H,26,31).
What are the key properties of N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 532.62 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).