1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

C16H20ClFN4O2S — CID 71790558

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C16H20ClFN4O2S/c17-15-13-14(3-4-16(15)18)25(23,24)22-8-2-6-20(10-12-22)9-11-21-7-1-5-19-21/h1,3-5,7,13H,2,6,8-12H2
InChIKeyFYSSBGIOHROVCB-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.07
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (PubChem CID 71790558) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
PubChem CID71790558
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C16H20ClFN4O2S/c17-15-13-14(3-4-16(15)18)25(23,24)22-8-2-6-20(10-12-22)9-11-21-7-1-5-19-21/h1,3-5,7,13H,2,6,8-12H2
InChIKeyFYSSBGIOHROVCB-UHFFFAOYSA-N
XLogP2.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 45811498
5-Chloro-2-Fluoro-N-[1-(4-Piperidyl)pyrazol-4-Yl]benzenesulfonamide
CID 75815412
4-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 47062352
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((2-fluorophenyl)sulfonyl)piperazine
CID 71783850
1-((3-chloro-4-fluorophenyl)sulfonyl)-4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)piperazine
CID 71783871
1-(2-Chloro-6-fluorophenyl)sulfonyl-4-pyrazol-1-ylpiperidine
CID 86794789
3-chloro-4-fluoro-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 16377885
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 22208804
3-chloro-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 31913008
4-chloro-N-(1-ethylpyrazol-4-yl)-2-fluorobenzenesulfonamide
CID 31913140
3-chloro-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39623409
3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 39655309

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (CID 71790558) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCn2cccn2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The InChIKey is FYSSBGIOHROVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c17-15-13-14(3-4-16(15)18)25(23,24)22-8-2-6-20(10-12-22)9-11-21-7-1-5-19-21/h1,3-5,7,13H,2,6,8-12H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane has a molecular weight of 386.88 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is sourced from PubChem (CID 71790558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).