1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C21H24F3N5O4S — CID 24508097

IUPAC1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N5O4S/c22-21(23,24)16-4-7-20(25-15-16)27-9-3-8-26(12-13-27)18-6-5-17(14-19(18)29(30)31)34(32,33)28-10-1-2-11-28/h4-7,14-15H,1-3,8-13H2
InChIKeyIQBIQVRGJZLDAA-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.51
Rot. Bonds5

About 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 24508097) has the molecular formula C21H24F3N5O4S and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID24508097
Molecular FormulaC21H24F3N5O4S
Molecular Weight499.52 g/mol
Exact Mass499.15
IUPAC Name1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H24F3N5O4S/c22-21(23,24)16-4-7-20(25-15-16)27-9-3-8-26(12-13-27)18-6-5-17(14-19(18)29(30)31)34(32,33)28-10-1-2-11-28/h4-7,14-15H,1-3,8-13H2
InChIKeyIQBIQVRGJZLDAA-UHFFFAOYSA-N
XLogP3.51
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.51
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 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 24508097) is 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is IQBIQVRGJZLDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4S/c22-21(23,24)16-4-7-20(25-15-16)27-9-3-8-26(12-13-27)18-6-5-17(14-19(18)29(30)31)34(32,33)28-10-1-2-11-28/h4-7,14-15H,1-3,8-13H2.
What are the key properties of 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 499.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 24508097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).