N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide

C19H22N4O7S2 — CID 26867736

IUPACN,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H22N4O7S2/c1-20(2)31(27,28)18-5-3-4-15(14-18)19(24)21-10-12-22(13-11-21)32(29,30)17-8-6-16(7-9-17)23(25)26/h3-9,14H,10-13H2,1-2H3
InChIKeyMFOABEYBACYYLU-UHFFFAOYSA-N
MW482.54 g/mol
LogP0.99
Rot. Bonds6

About N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide (PubChem CID 26867736) has the molecular formula C19H22N4O7S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
PubChem CID26867736
Molecular FormulaC19H22N4O7S2
Molecular Weight482.54 g/mol
Exact Mass482.09
IUPAC NameN,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C19H22N4O7S2/c1-20(2)31(27,28)18-5-3-4-15(14-18)19(24)21-10-12-22(13-11-21)32(29,30)17-8-6-16(7-9-17)23(25)26/h3-9,14H,10-13H2,1-2H3
InChIKeyMFOABEYBACYYLU-UHFFFAOYSA-N
XLogP0.99
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 50.99
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-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41283435
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide (CID 26867736) is N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is MFOABEYBACYYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S2/c1-20(2)31(27,28)18-5-3-4-15(14-18)19(24)21-10-12-22(13-11-21)32(29,30)17-8-6-16(7-9-17)23(25)26/h3-9,14H,10-13H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 482.54 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 26867736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).