N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C20H32N6O6S — CID 46817481

IUPACN-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H32N6O6S/c1-22(2)6-5-21-33(30,31)17-3-4-18(19(15-17)26(28)29)24-9-7-23(8-10-24)16-20(27)25-11-13-32-14-12-25/h3-4,15,21H,5-14,16H2,1-2H3
InChIKeyPALMADDZEGLUMZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP-0.58
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 46817481) has the molecular formula C20H32N6O6S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID46817481
Molecular FormulaC20H32N6O6S
Molecular Weight484.58 g/mol
Exact Mass484.21
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H32N6O6S/c1-22(2)6-5-21-33(30,31)17-3-4-18(19(15-17)26(28)29)24-9-7-23(8-10-24)16-20(27)25-11-13-32-14-12-25/h3-4,15,21H,5-14,16H2,1-2H3
InChIKeyPALMADDZEGLUMZ-UHFFFAOYSA-N
XLogP-0.58
TPSA128.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
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

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
N-[2-(dimethylamino)ethyl]-3-nitro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]benzenesulfonamide
CID 55346984
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
CID 46576670
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
CID 161011543
CID 161011543

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 46817481) is N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is PALMADDZEGLUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O6S/c1-22(2)6-5-21-33(30,31)17-3-4-18(19(15-17)26(28)29)24-9-7-23(8-10-24)16-20(27)25-11-13-32-14-12-25/h3-4,15,21H,5-14,16H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 484.58 g/mol, XLogP of -0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).