1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol

C13H26N2O3S — CID 107406981

IUPAC1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H26N2O3S/c1-13(16)7-6-11-15(12-8-13)19(17,18)14-9-4-2-3-5-10-14/h16H,2-12H2,1H3
InChIKeyCLBKDPMVCSJPEL-UHFFFAOYSA-N
MW290.43 g/mol
LogP1.34
Rot. Bonds2

About 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol

1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol (PubChem CID 107406981) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol
PubChem CID107406981
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H26N2O3S/c1-13(16)7-6-11-15(12-8-13)19(17,18)14-9-4-2-3-5-10-14/h16H,2-12H2,1H3
InChIKeyCLBKDPMVCSJPEL-UHFFFAOYSA-N
XLogP1.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol (CID 107406981) is 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol?
The InChIKey is CLBKDPMVCSJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(16)7-6-11-15(12-8-13)19(17,18)14-9-4-2-3-5-10-14/h16H,2-12H2,1H3.
What are the key properties of 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol?
1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol has a molecular weight of 290.43 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107406981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).