N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide

C20H24F3N5O4S — CID 26454112

IUPACN,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24F3N5O4S/c1-3-27(4-2)33(31,32)16-6-7-17(18(13-16)28(29)30)25-9-11-26(12-10-25)19-8-5-15(14-24-19)20(21,22)23/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyMBXYGNDNOYAERO-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.37
Rot. Bonds7

About N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide

N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 26454112) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide
PubChem CID26454112
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC NameN,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24F3N5O4S/c1-3-27(4-2)33(31,32)16-6-7-17(18(13-16)28(29)30)25-9-11-26(12-10-25)19-8-5-15(14-24-19)20(21,22)23/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyMBXYGNDNOYAERO-UHFFFAOYSA-N
XLogP3.37
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide (CID 26454112) is N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is MBXYGNDNOYAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-3-27(4-2)33(31,32)16-6-7-17(18(13-16)28(29)30)25-9-11-26(12-10-25)19-8-5-15(14-24-19)20(21,22)23/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide?
N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 26454112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).