5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

C14H16ClFN4O2S2 — CID 99817449

IUPAC5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C14H16ClFN4O2S2/c1-10-17-14(23-18-10)19-5-2-6-20(8-7-19)24(21,22)11-3-4-13(16)12(15)9-11/h3-4,9H,2,5-8H2,1H3
InChIKeyWAHUHDRGZQGISQ-UHFFFAOYSA-N
MW390.89 g/mol
LogP2.54
Rot. Bonds3

About 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole

5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 99817449) has the molecular formula C14H16ClFN4O2S2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID99817449
Molecular FormulaC14H16ClFN4O2S2
Molecular Weight390.89 g/mol
Exact Mass390.04
IUPAC Name5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C14H16ClFN4O2S2/c1-10-17-14(23-18-10)19-5-2-6-20(8-7-19)24(21,22)11-3-4-13(16)12(15)9-11/h3-4,9H,2,5-8H2,1H3
InChIKeyWAHUHDRGZQGISQ-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351823
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46817485
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-ethyl-5-fluoropyrimidine
CID 133416420
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
5-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 75422564
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 171334440

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole (CID 99817449) is 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is WAHUHDRGZQGISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2S2/c1-10-17-14(23-18-10)19-5-2-6-20(8-7-19)24(21,22)11-3-4-13(16)12(15)9-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole?
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 390.89 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 99817449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).