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

C12H27N3O2S — CID 43807508

IUPAC3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCS(=O)(=O)CCN1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3
InChIKeyULKSKMWRLZFCEO-UHFFFAOYSA-N
MW277.43 g/mol
LogP-0.22
Rot. Bonds7

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

3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43807508) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43807508
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC Name3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCS(=O)(=O)CCN1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3
InChIKeyULKSKMWRLZFCEO-UHFFFAOYSA-N
XLogP-0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 5-0.22
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]propan-1-amine?
The IUPAC name of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine (CID 43807508) is 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine is CCS(=O)(=O)CCN1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is ULKSKMWRLZFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-2-18(16,17)12-11-15-8-4-7-14(9-10-15)6-3-5-13/h2-13H2,1H3.
What are the key properties of 3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(2-ethylsulfonylethyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 277.43 g/mol, XLogP of -0.22, 7 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]propan-1-amine is sourced from PubChem (CID 43807508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).