1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C17H16ClF4N3O2S — CID 24506534

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H16ClF4N3O2S/c18-14-10-13(3-4-15(14)19)28(26,27)25-7-1-6-24(8-9-25)16-5-2-12(11-23-16)17(20,21)22/h2-5,10-11H,1,6-9H2
InChIKeyDKHPXHCDSGSNKS-UHFFFAOYSA-N
MW437.85 g/mol
LogP3.79
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 24506534) has the molecular formula C17H16ClF4N3O2S and a molecular weight of 437.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID24506534
Molecular FormulaC17H16ClF4N3O2S
Molecular Weight437.85 g/mol
Exact Mass437.06
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H16ClF4N3O2S/c18-14-10-13(3-4-15(14)19)28(26,27)25-7-1-6-24(8-9-25)16-5-2-12(11-23-16)17(20,21)22/h2-5,10-11H,1,6-9H2
InChIKeyDKHPXHCDSGSNKS-UHFFFAOYSA-N
XLogP3.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane 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-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 31766947
1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 26532044
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 23762678
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
[5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-inden-2-yl]methanediol
CID 135160185
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 24506534) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is DKHPXHCDSGSNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4N3O2S/c18-14-10-13(3-4-15(14)19)28(26,27)25-7-1-6-24(8-9-25)16-5-2-12(11-23-16)17(20,21)22/h2-5,10-11H,1,6-9H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 437.85 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 24506534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).