4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane

C16H23N5O2S — CID 56800075

IUPAC4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
SMILESCC1CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H23N5O2S/c1-13-4-3-10-20(11-9-13)12-16-17-18-19-21(16)14-5-7-15(8-6-14)24(2,22)23/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyKPQYWWUBHPUDID-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.69
Rot. Bonds4

About 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane

4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane (PubChem CID 56800075) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane.

Molecular Properties

Compound Name4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
PubChem CID56800075
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane
SMILESCC1CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H23N5O2S/c1-13-4-3-10-20(11-9-13)12-16-17-18-19-21(16)14-5-7-15(8-6-14)24(2,22)23/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyKPQYWWUBHPUDID-UHFFFAOYSA-N
XLogP1.69
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,3-dimethyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 120775209
1-(4-fluorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-1,4-diazepane
CID 55988188
3-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-indole
CID 55988843
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
3-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-3-propylpiperidine
CID 126784214
1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55994239
1-(2-chlorophenyl)sulfonyl-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55989352
1-(5-bromo-2-pyridinyl)-4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazine
CID 55988851
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
2-methyl-1-[4-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 55988977
(2S)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-2-(triazol-1-ylmethyl)piperidine
CID 97333148
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane?
The IUPAC name of 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane (CID 56800075) is 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane.
What is the SMILES notation for 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane?
The canonical SMILES for 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane is CC1CCCN(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane?
The InChIKey is KPQYWWUBHPUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-13-4-3-10-20(11-9-13)12-16-17-18-19-21(16)14-5-7-15(8-6-14)24(2,22)23/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane?
4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane has a molecular weight of 349.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]azepane is sourced from PubChem (CID 56800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).