1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane

C20H23FN6O4S2 — CID 55988188

IUPAC1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23FN6O4S2/c1-32(28,29)18-9-5-17(6-10-18)27-20(22-23-24-27)15-25-11-2-12-26(14-13-25)33(30,31)19-7-3-16(21)4-8-19/h3-10H,2,11-15H2,1H3
InChIKeyXOXAITREQGUAIW-UHFFFAOYSA-N
MW494.57 g/mol
LogP1.10
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane

1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane (PubChem CID 55988188) has the molecular formula C20H23FN6O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
PubChem CID55988188
Molecular FormulaC20H23FN6O4S2
Molecular Weight494.57 g/mol
Exact Mass494.12
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23FN6O4S2/c1-32(28,29)18-9-5-17(6-10-18)27-20(22-23-24-27)15-25-11-2-12-26(14-13-25)33(30,31)19-7-3-16(21)4-8-19/h3-10H,2,11-15H2,1H3
InChIKeyXOXAITREQGUAIW-UHFFFAOYSA-N
XLogP1.10
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339747
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
CID 56800075
1-(4-bromophenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339841
1-(2,5-difluorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339724
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine
CID 29339732
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578
1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55988851
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
CID 126784214
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977
N,N-diethyl-4-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30937292

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane (CID 55988188) is 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane is CS(=O)(=O)c1ccc(-n2nnnc2CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane?
The InChIKey is XOXAITREQGUAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4S2/c1-32(28,29)18-9-5-17(6-10-18)27-20(22-23-24-27)15-25-11-2-12-26(14-13-25)33(30,31)19-7-3-16(21)4-8-19/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane?
1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane has a molecular weight of 494.57 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 55988188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).