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

C17H18F3N5O4S — CID 26436882

IUPAC3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18F3N5O4S/c18-17(19,20)12-2-5-16(22-11-12)24-7-1-6-23(8-9-24)14-4-3-13(30(21,28)29)10-15(14)25(26)27/h2-5,10-11H,1,6-9H2,(H2,21,28,29)
InChIKeyPBQQCJQSTSONHI-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.37
Rot. Bonds4

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

3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 26436882) has the molecular formula C17H18F3N5O4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID26436882
Molecular FormulaC17H18F3N5O4S
Molecular Weight445.42 g/mol
Exact Mass445.10
IUPAC Name3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18F3N5O4S/c18-17(19,20)12-2-5-16(22-11-12)24-7-1-6-23(8-9-24)14-4-3-13(30(21,28)29)10-15(14)25(26)27/h2-5,10-11H,1,6-9H2,(H2,21,28,29)
InChIKeyPBQQCJQSTSONHI-UHFFFAOYSA-N
XLogP2.37
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide (CID 26436882) is 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is PBQQCJQSTSONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O4S/c18-17(19,20)12-2-5-16(22-11-12)24-7-1-6-23(8-9-24)14-4-3-13(30(21,28)29)10-15(14)25(26)27/h2-5,10-11H,1,6-9H2,(H2,21,28,29).
What are the key properties of 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide?
3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide has a molecular weight of 445.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 26436882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).