5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

C14H31N3O3S — CID 63245672

IUPAC5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCOCCS(=O)(=O)N1CCCN(CCCCCN)CC1
InChIInChI=1S/C14H31N3O3S/c1-2-20-13-14-21(18,19)17-10-6-9-16(11-12-17)8-5-3-4-7-15/h2-15H2,1H3
InChIKeyJVWURCLHWRHTFK-UHFFFAOYSA-N
MW321.49 g/mol
LogP0.49
Rot. Bonds10

About 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine

5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 63245672) has the molecular formula C14H31N3O3S and a molecular weight of 321.49 g/mol. Its IUPAC name is 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID63245672
Molecular FormulaC14H31N3O3S
Molecular Weight321.49 g/mol
Exact Mass321.21
IUPAC Name5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCOCCS(=O)(=O)N1CCCN(CCCCCN)CC1
InChIInChI=1S/C14H31N3O3S/c1-2-20-13-14-21(18,19)17-10-6-9-16(11-12-17)8-5-3-4-7-15/h2-15H2,1H3
InChIKeyJVWURCLHWRHTFK-UHFFFAOYSA-N
XLogP0.49
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 55010115
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
5-[4-(3-ethoxypropyl)piperazin-1-yl]pentan-1-amine
CID 65176138
3-[4-(2-ethoxyethyl)-1,4-diazepan-1-yl]propan-1-amine
CID 43457106
3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63832630
5-[4-(3-methylbutylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 63832633
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
4-[4-(2-propylsulfonylethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 106722636
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 63245672) is 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is CCOCCS(=O)(=O)N1CCCN(CCCCCN)CC1.
What is the InChIKey of 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is JVWURCLHWRHTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3S/c1-2-20-13-14-21(18,19)17-10-6-9-16(11-12-17)8-5-3-4-7-15/h2-15H2,1H3.
What are the key properties of 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine?
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 321.49 g/mol, XLogP of 0.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 63245672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).