4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine

C9H17N3O4S3 — CID 141155245

IUPAC4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine
SMILESO=S(=O)=C1CNCCCN1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)9-8-10-2-1-3-12(9)19(15,16)11-4-6-17-7-5-11/h10H,1-8H2
InChIKeySRTOWYZABXTOCQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP-1.42
Rot. Bonds2

About 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine

4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine (PubChem CID 141155245) has the molecular formula C9H17N3O4S3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine
PubChem CID141155245
Molecular FormulaC9H17N3O4S3
Molecular Weight327.45 g/mol
Exact Mass327.04
IUPAC Name4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine
SMILESO=S(=O)=C1CNCCCN1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C9H17N3O4S3/c13-18(14)9-8-10-2-1-3-12(9)19(15,16)11-4-6-17-7-5-11/h10H,1-8H2
InChIKeySRTOWYZABXTOCQ-UHFFFAOYSA-N
XLogP-1.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iodo(trithiomorpholin-4-yl)-λ4-sulfane
CID 131966374
1-(1,4-diazepan-1-ylsulfonyl)-4-methyl-2,3-dihydroquinoxaline
CID 63778567
thiomorpholine-4-sulfonic acid
CID 68633206
1-(4-methylpiperazin-1-yl)sulfonyl-1,4-diazepane
CID 28746723
4-(1,4-diazepan-1-ylsulfonyl)morpholine;hydrochloride
CID 22707010
1-pentyl-2-sulfonylpiperazine
CID 87614096
1-(thiolan-2-yl)-1,4-diazepan-2-one
CID 115101837
4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane
CID 54972395
thiomorpholin-4-ylsulfonylcarbamic acid
CID 68549835
1-methyl-2-methylidene-1,4-diazepane
CID 90244936
N,N-dimethylthiomorpholine-4-sulfonamide
CID 59786661
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068

Frequently Asked Questions

What is the IUPAC name of 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine?
The IUPAC name of 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine (CID 141155245) is 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine.
What is the SMILES notation for 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine?
The canonical SMILES for 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine is O=S(=O)=C1CNCCCN1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine?
The InChIKey is SRTOWYZABXTOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S3/c13-18(14)9-8-10-2-1-3-12(9)19(15,16)11-4-6-17-7-5-11/h10H,1-8H2.
What are the key properties of 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine?
4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine has a molecular weight of 327.45 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-sulfonyl-1,4-diazepan-1-yl)sulfonyl]thiomorpholine is sourced from PubChem (CID 141155245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).