1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C18H19F3N4O4S — CID 24508104

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19F3N4O4S/c1-30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-6-3-13(12-22-17)18(19,20)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyXWJLKSDMVPOQTR-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 24508104) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID24508104
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19F3N4O4S/c1-30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-6-3-13(12-22-17)18(19,20)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyXWJLKSDMVPOQTR-UHFFFAOYSA-N
XLogP3.13
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.13
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-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 24508104) is 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is CS(=O)(=O)c1ccc(N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is XWJLKSDMVPOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-6-3-13(12-22-17)18(19,20)21/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 444.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 24508104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).