4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine

C13H23N5O5S2 — CID 91629454

IUPAC4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cn1
InChIInChI=1S/C13H23N5O5S2/c1-15-12-13(11-14-15)24(19,20)16-3-2-4-17(6-5-16)25(21,22)18-7-9-23-10-8-18/h11-12H,2-10H2,1H3
InChIKeyCURMLEPAGYRQHV-UHFFFAOYSA-N
MW393.49 g/mol
LogP-1.31
Rot. Bonds4

About 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine

4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine (PubChem CID 91629454) has the molecular formula C13H23N5O5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
PubChem CID91629454
Molecular FormulaC13H23N5O5S2
Molecular Weight393.49 g/mol
Exact Mass393.11
IUPAC Name4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
SMILESCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cn1
InChIInChI=1S/C13H23N5O5S2/c1-15-12-13(11-14-15)24(19,20)16-3-2-4-17(6-5-16)25(21,22)18-7-9-23-10-8-18/h11-12H,2-10H2,1H3
InChIKeyCURMLEPAGYRQHV-UHFFFAOYSA-N
XLogP-1.31
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-1.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 47206241
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 86266983
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetonitrile
CID 63337013
4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-2-one
CID 62898950
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81212095
2-methyl-2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
CID 63341182
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-(azepan-1-ylsulfonyl)morpholine
CID 60708060
(2S)-4-(1-methylpyrazol-4-yl)sulfonyl-2-phenylmorpholine
CID 96545659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine (CID 91629454) is 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine is Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)N3CCOCC3)CC2)cn1.
What is the InChIKey of 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine?
The InChIKey is CURMLEPAGYRQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O5S2/c1-15-12-13(11-14-15)24(19,20)16-3-2-4-17(6-5-16)25(21,22)18-7-9-23-10-8-18/h11-12H,2-10H2,1H3.
What are the key properties of 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine?
4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine has a molecular weight of 393.49 g/mol, XLogP of -1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine is sourced from PubChem (CID 91629454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).