1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane

C13H25ClN2O3S — CID 60958826

IUPAC1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(CCCCl)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H25ClN2O3S/c14-5-2-11-20(17,18)16-7-3-6-15(8-9-16)12-13-4-1-10-19-13/h13H,1-12H2
InChIKeyDYMDPTLEYITHPQ-UHFFFAOYSA-N
MW324.87 g/mol
LogP1.13
Rot. Bonds6

About 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane

1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane (PubChem CID 60958826) has the molecular formula C13H25ClN2O3S and a molecular weight of 324.87 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
PubChem CID60958826
Molecular FormulaC13H25ClN2O3S
Molecular Weight324.87 g/mol
Exact Mass324.13
IUPAC Name1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(CCCCl)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H25ClN2O3S/c14-5-2-11-20(17,18)16-7-3-6-15(8-9-16)12-13-4-1-10-19-13/h13H,1-12H2
InChIKeyDYMDPTLEYITHPQ-UHFFFAOYSA-N
XLogP1.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane (CID 60958826) is 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane is O=S(=O)(CCCCl)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The InChIKey is DYMDPTLEYITHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O3S/c14-5-2-11-20(17,18)16-7-3-6-15(8-9-16)12-13-4-1-10-19-13/h13H,1-12H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane?
1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane has a molecular weight of 324.87 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(oxolan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 60958826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).