3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide

C16H24N2O6S3 — CID 648922

IUPAC3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H24N2O6S3/c1-14-3-5-15(6-4-14)26(21,22)17-8-2-9-18(11-10-17)27(23,24)16-7-12-25(19,20)13-16/h3-6,16H,2,7-13H2,1H3
InChIKeyIWDCQCIQMTVTBO-UHFFFAOYSA-N
MW436.58 g/mol
LogP0.21
Rot. Bonds4

About 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide

3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide (PubChem CID 648922) has the molecular formula C16H24N2O6S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
PubChem CID648922
Molecular FormulaC16H24N2O6S3
Molecular Weight436.58 g/mol
Exact Mass436.08
IUPAC Name3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H24N2O6S3/c1-14-3-5-15(6-4-14)26(21,22)17-8-2-9-18(11-10-17)27(23,24)16-7-12-25(19,20)13-16/h3-6,16H,2,7-13H2,1H3
InChIKeyIWDCQCIQMTVTBO-UHFFFAOYSA-N
XLogP0.21
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 42913629
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472325
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide (CID 648922) is 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide?
The InChIKey is IWDCQCIQMTVTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S3/c1-14-3-5-15(6-4-14)26(21,22)17-8-2-9-18(11-10-17)27(23,24)16-7-12-25(19,20)13-16/h3-6,16H,2,7-13H2,1H3.
What are the key properties of 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide?
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide has a molecular weight of 436.58 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]thiolane 1,1-dioxide is sourced from PubChem (CID 648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).