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

C12H27N3O3S — CID 63289792

IUPAC3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCOCCCS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O3S/c1-18-11-4-12-19(16,17)15-8-3-7-14(9-10-15)6-2-5-13/h2-13H2,1H3
InChIKeyGGDJQKLNBLFTJY-UHFFFAOYSA-N
MW293.43 g/mol
LogP-0.29
Rot. Bonds8

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

3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 63289792) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID63289792
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC Name3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCOCCCS(=O)(=O)N1CCCN(CCCN)CC1
InChIInChI=1S/C12H27N3O3S/c1-18-11-4-12-19(16,17)15-8-3-7-14(9-10-15)6-2-5-13/h2-13H2,1H3
InChIKeyGGDJQKLNBLFTJY-UHFFFAOYSA-N
XLogP-0.29
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 5-0.29
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

4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]butan-1-amine
CID 55010068
5-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]pentan-1-amine
CID 55010115
3-[4-(3-methylbutylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63832630
5-[4-(2-ethoxyethylsulfonyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 63245672
1-ethylsulfonyl-4-(2-methoxyethyl)-1,4-diazepane
CID 64587097
2-[4-(2-methoxyethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 63310144
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
1-(bromomethylsulfonyl)-4-(2-methoxyethyl)-1,4-diazepane
CID 83083609
methyl N-[[4-(3-aminopropyl)-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 114461182
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
4-(3-aminopropyl)-N-methyl-N-propan-2-yl-1,4-diazepane-1-sulfonamide
CID 61455645
[1-(3-methoxypropylsulfonyl)piperidin-4-yl]methanamine
CID 63288293

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine (CID 63289792) is 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is COCCCS(=O)(=O)N1CCCN(CCCN)CC1.
What is the InChIKey of 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is GGDJQKLNBLFTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-18-11-4-12-19(16,17)15-8-3-7-14(9-10-15)6-2-5-13/h2-13H2,1H3.
What are the key properties of 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 293.43 g/mol, XLogP of -0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 63289792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).