N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C17H18N4O5S — CID 171476486

IUPACN-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18N4O5S/c22-17(18-27(25,26)16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(23)24/h1-9H,10-13H2,(H,18,22)
InChIKeyZOVQIYKMHBOMOI-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.82
Rot. Bonds4

About N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 171476486) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID171476486
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC NameN-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H18N4O5S/c22-17(18-27(25,26)16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(23)24/h1-9H,10-13H2,(H,18,22)
InChIKeyZOVQIYKMHBOMOI-UHFFFAOYSA-N
XLogP1.82
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
CID 159485251
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
N-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30846907
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 171476486) is N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is O=C(NS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is ZOVQIYKMHBOMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c22-17(18-27(25,26)16-4-2-1-3-5-16)20-12-10-19(11-13-20)14-6-8-15(9-7-14)21(23)24/h1-9H,10-13H2,(H,18,22).
What are the key properties of N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 171476486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).