[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone

C16H19FN4O3S — CID 31794246

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)16(22)20-7-2-8-21(10-9-20)25(23,24)15-5-3-14(17)4-6-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyJJUJKXOKEGFKTC-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.10
Rot. Bonds3

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 31794246) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID31794246
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)16(22)20-7-2-8-21(10-9-20)25(23,24)15-5-3-14(17)4-6-15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyJJUJKXOKEGFKTC-UHFFFAOYSA-N
XLogP1.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 86266953
2-((4-fluorophenyl)thio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 91629415
2-(benzylthio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266940
8-(Benzenesulfonyl)-1-(1-methylpyrazole-4-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200881
[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9326991
[1-[(2-Chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 40076804
N-[(2-Fluorophenyl)methyl]-1-methyl-3-(piperidine-1-sulfonyl)-1H-pyrazole-4-carboxamide
CID 53142854
N-[(4-Fluorophenyl)methyl]-1-methyl-3-(piperidine-1-sulfonyl)-1H-pyrazole-4-carboxamide
CID 53142855
3-(Azepane-1-sulfonyl)-1-ethyl-N-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 53143025
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 72072977
N-[1-(1,3-Dimethylpyrazole-4-carbonyl)azepan-4-YL]-3-fluoro-N-methylbenzenesulfonamide
CID 110248499
1-[(4-Fluorophenyl)sulfonyl](3-piperidyl) 4-[(1-methylpyrazol-4-yl)methyl]pipe razinyl ketone
CID 4777381

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 31794246) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is JJUJKXOKEGFKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)16(22)20-7-2-8-21(10-9-20)25(23,24)15-5-3-14(17)4-6-15/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 366.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 31794246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).