1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

C13H26N4O4S2 — CID 39730535

IUPAC1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H26N4O4S2/c18-22(19,14-6-1-2-7-14)16-10-5-11-17(13-12-16)23(20,21)15-8-3-4-9-15/h1-13H2
InChIKeyIUNICNWUDPQDML-UHFFFAOYSA-N
MW366.51 g/mol
LogP-0.32
Rot. Bonds4

About 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane (PubChem CID 39730535) has the molecular formula C13H26N4O4S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
PubChem CID39730535
Molecular FormulaC13H26N4O4S2
Molecular Weight366.51 g/mol
Exact Mass366.14
IUPAC Name1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H26N4O4S2/c18-22(19,14-6-1-2-7-14)16-10-5-11-17(13-12-16)23(20,21)15-8-3-4-9-15/h1-13H2
InChIKeyIUNICNWUDPQDML-UHFFFAOYSA-N
XLogP-0.32
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
1-(azetidin-1-ylsulfonyl)azetidine
CID 69400792
4-[(4-morpholin-4-ylsulfonyl-1,4-diazepan-1-yl)sulfonyl]morpholine
CID 1258870
3,5-dimethyl-1-pyrrolidin-1-ylsulfonylpiperidine
CID 60723835
4-(azepan-1-ylsulfonyl)morpholine
CID 60708060
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
molecular hydrogen;1-piperazin-1-ylsulfonylazepane;hydrochloride
CID 43842038
2-methyl-2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)propan-1-amine
CID 63340933
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
1-pyrrolidin-1-ylsulfonyl-4-(4,5,6-trimethylpyrimidin-2-yl)-1,4-diazepane
CID 163318592
1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 131901038
4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane (CID 39730535) is 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane is O=S(=O)(N1CCCC1)N1CCCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane?
The InChIKey is IUNICNWUDPQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S2/c18-22(19,14-6-1-2-7-14)16-10-5-11-17(13-12-16)23(20,21)15-8-3-4-9-15/h1-13H2.
What are the key properties of 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane?
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane has a molecular weight of 366.51 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 39730535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).