1,3-bis(benzenesulfonyl)-1,3-diazocane

C18H22N2O4S2 — CID 13382390

IUPAC1,3-bis(benzenesulfonyl)-1,3-diazocane
SMILESO=S(=O)(c1ccccc1)N1CCCCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-1-5-11-17)19-14-8-3-9-15-20(16-19)26(23,24)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeySRSQGYPTLWPVHR-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.51
Rot. Bonds4

About 1,3-bis(benzenesulfonyl)-1,3-diazocane

1,3-bis(benzenesulfonyl)-1,3-diazocane (PubChem CID 13382390) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1,3-bis(benzenesulfonyl)-1,3-diazocane.

Molecular Properties

Compound Name1,3-bis(benzenesulfonyl)-1,3-diazocane
PubChem CID13382390
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name1,3-bis(benzenesulfonyl)-1,3-diazocane
SMILESO=S(=O)(c1ccccc1)N1CCCCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-1-5-11-17)19-14-8-3-9-15-20(16-19)26(23,24)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeySRSQGYPTLWPVHR-UHFFFAOYSA-N
XLogP2.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1354022
1-[1-(benzenesulfonyl)pyrrol-3-yl]sulfonylpiperidine
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1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
5-(azepan-1-ylsulfonyl)-1-benzylpyridin-2-one
CID 53170573
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(benzenesulfonyl)-1,3-diazocane?
The IUPAC name of 1,3-bis(benzenesulfonyl)-1,3-diazocane (CID 13382390) is 1,3-bis(benzenesulfonyl)-1,3-diazocane.
What is the SMILES notation for 1,3-bis(benzenesulfonyl)-1,3-diazocane?
The canonical SMILES for 1,3-bis(benzenesulfonyl)-1,3-diazocane is O=S(=O)(c1ccccc1)N1CCCCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1,3-bis(benzenesulfonyl)-1,3-diazocane?
The InChIKey is SRSQGYPTLWPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-1-5-11-17)19-14-8-3-9-15-20(16-19)26(23,24)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of 1,3-bis(benzenesulfonyl)-1,3-diazocane?
1,3-bis(benzenesulfonyl)-1,3-diazocane has a molecular weight of 394.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(benzenesulfonyl)-1,3-diazocane is sourced from PubChem (CID 13382390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).