1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane

C14H30N2O2S — CID 176753401

IUPAC1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(C(C)CC(C)(C)C)CC1
InChIInChI=1S/C14H30N2O2S/c1-6-19(17,18)16-9-7-8-15(10-11-16)13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyXFJDNKGSCYWSEB-UHFFFAOYSA-N
MW290.47 g/mol
LogP2.17
Rot. Bonds4

About 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane

1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane (PubChem CID 176753401) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane
PubChem CID176753401
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(C(C)CC(C)(C)C)CC1
InChIInChI=1S/C14H30N2O2S/c1-6-19(17,18)16-9-7-8-15(10-11-16)13(2)12-14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyXFJDNKGSCYWSEB-UHFFFAOYSA-N
XLogP2.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane (CID 176753401) is 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane is CCS(=O)(=O)N1CCCN(C(C)CC(C)(C)C)CC1.
What is the InChIKey of 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane?
The InChIKey is XFJDNKGSCYWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-6-19(17,18)16-9-7-8-15(10-11-16)13(2)12-14(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane?
1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane has a molecular weight of 290.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane is sourced from PubChem (CID 176753401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).