N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide

C15H24N4O6S2 — CID 24525906

IUPACN,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N4O6S2/c1-4-17(5-2)27(24,25)13-6-7-14(15(12-13)19(20)21)16-8-10-18(11-9-16)26(3,22)23/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyFAPOBADNEBECLH-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.71
Rot. Bonds7

About N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide

N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 24525906) has the molecular formula C15H24N4O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
PubChem CID24525906
Molecular FormulaC15H24N4O6S2
Molecular Weight420.51 g/mol
Exact Mass420.11
IUPAC NameN,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N4O6S2/c1-4-17(5-2)27(24,25)13-6-7-14(15(12-13)19(20)21)16-8-10-18(11-9-16)26(3,22)23/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyFAPOBADNEBECLH-UHFFFAOYSA-N
XLogP0.71
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.71
H-Bond Donors ≤ 50
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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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546014
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide (CID 24525906) is N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is FAPOBADNEBECLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O6S2/c1-4-17(5-2)27(24,25)13-6-7-14(15(12-13)19(20)21)16-8-10-18(11-9-16)26(3,22)23/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 420.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24525906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).