azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone

C19H19FN2O5S — CID 4068204

IUPACazepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H19FN2O5S/c20-15-6-8-16(9-7-15)28(26,27)18-10-5-14(13-17(18)22(24)25)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2
InChIKeyCEHGEZVYPXHAQV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.58
Rot. Bonds4

About azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone

azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone (PubChem CID 4068204) has the molecular formula C19H19FN2O5S and a molecular weight of 406.44 g/mol. Its IUPAC name is azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
PubChem CID4068204
Molecular FormulaC19H19FN2O5S
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Nameazepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIInChI=1S/C19H19FN2O5S/c20-15-6-8-16(9-7-15)28(26,27)18-10-5-14(13-17(18)22(24)25)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2
InChIKeyCEHGEZVYPXHAQV-UHFFFAOYSA-N
XLogP3.58
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
[4-[(4-methylphenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 3594854
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 4059145
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone (CID 4068204) is azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone is O=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone?
The InChIKey is CEHGEZVYPXHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5S/c20-15-6-8-16(9-7-15)28(26,27)18-10-5-14(13-17(18)22(24)25)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2.
What are the key properties of azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone?
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone has a molecular weight of 406.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone is sourced from PubChem (CID 4068204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).