3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine

C14H31N3O2S — CID 43807518

IUPAC3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C14H31N3O2S/c1-3-14(6-7-15)17-9-5-8-16(10-11-17)12-13-20(18,19)4-2/h14H,3-13,15H2,1-2H3
InChIKeyGGLXTYIGNZZBCW-UHFFFAOYSA-N
MW305.49 g/mol
LogP0.56
Rot. Bonds8

About 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine

3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 43807518) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID43807518
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC Name3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(CCS(=O)(=O)CC)CC1
InChIInChI=1S/C14H31N3O2S/c1-3-14(6-7-15)17-9-5-8-16(10-11-17)12-13-20(18,19)4-2/h14H,3-13,15H2,1-2H3
InChIKeyGGLXTYIGNZZBCW-UHFFFAOYSA-N
XLogP0.56
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 43807518) is 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(CCS(=O)(=O)CC)CC1.
What is the InChIKey of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is GGLXTYIGNZZBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-3-14(6-7-15)17-9-5-8-16(10-11-17)12-13-20(18,19)4-2/h14H,3-13,15H2,1-2H3.
What are the key properties of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 305.49 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 43807518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).