1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane

C16H26N2O3S — CID 51076398

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCc1cc(C)cc(OCCN2CCCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H26N2O3S/c1-14-11-15(2)13-16(12-14)21-10-9-17-5-4-6-18(8-7-17)22(3,19)20/h11-13H,4-10H2,1-3H3
InChIKeyUKZJBXGRWBSHTH-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.65
Rot. Bonds5

About 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane

1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 51076398) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID51076398
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane
SMILESCc1cc(C)cc(OCCN2CCCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C16H26N2O3S/c1-14-11-15(2)13-16(12-14)21-10-9-17-5-4-6-18(8-7-17)22(3,19)20/h11-13H,4-10H2,1-3H3
InChIKeyUKZJBXGRWBSHTH-UHFFFAOYSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane (CID 51076398) is 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane is Cc1cc(C)cc(OCCN2CCCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is UKZJBXGRWBSHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-14-11-15(2)13-16(12-14)21-10-9-17-5-4-6-18(8-7-17)22(3,19)20/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane?
1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 326.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 51076398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).