1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane

C12H26N2O4S2 — CID 110799667

IUPAC1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCN(S(=O)(=O)CCC)CC1
InChIInChI=1S/C12H26N2O4S2/c1-3-5-12-20(17,18)14-8-6-7-13(9-10-14)19(15,16)11-4-2/h3-12H2,1-2H3
InChIKeyWWOGNTFMXYBKNM-UHFFFAOYSA-N
MW326.48 g/mol
LogP0.86
Rot. Bonds7

About 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane

1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane (PubChem CID 110799667) has the molecular formula C12H26N2O4S2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
PubChem CID110799667
Molecular FormulaC12H26N2O4S2
Molecular Weight326.48 g/mol
Exact Mass326.13
IUPAC Name1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCN(S(=O)(=O)CCC)CC1
InChIInChI=1S/C12H26N2O4S2/c1-3-5-12-20(17,18)14-8-6-7-13(9-10-14)19(15,16)11-4-2/h3-12H2,1-2H3
InChIKeyWWOGNTFMXYBKNM-UHFFFAOYSA-N
XLogP0.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
CID 63397592
4-butylsulfonylpiperazine-1-carbaldehyde
CID 110755404
1-tert-butyl-4-butylsulfonylpiperazine
CID 113074851
1-butylsulfonylpiperazine
CID 16769079
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-methylbutan-1-one
CID 110797381
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
1-(4-butylsulfonylpiperazin-1-yl)propan-1-one
CID 110817146
1-butylsulfonyl-4-methylazepan-4-ol
CID 107407120
1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
CID 95751498
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
4-propylsulfonyl-1,4-oxazepane
CID 62067172

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane?
The IUPAC name of 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane (CID 110799667) is 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane is CCCCS(=O)(=O)N1CCCN(S(=O)(=O)CCC)CC1.
What is the InChIKey of 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane?
The InChIKey is WWOGNTFMXYBKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S2/c1-3-5-12-20(17,18)14-8-6-7-13(9-10-14)19(15,16)11-4-2/h3-12H2,1-2H3.
What are the key properties of 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane?
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane has a molecular weight of 326.48 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane is sourced from PubChem (CID 110799667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).