4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane

C14H21NO2S2 — CID 86992430

IUPAC4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C14H21NO2S2/c1-12(2)13-4-6-14(7-5-13)19(16,17)15-8-3-10-18-11-9-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCVSZJCZRMIIBMB-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.94
Rot. Bonds3

About 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane

4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 86992430) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
PubChem CID86992430
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C14H21NO2S2/c1-12(2)13-4-6-14(7-5-13)19(16,17)15-8-3-10-18-11-9-15/h4-7,12H,3,8-11H2,1-2H3
InChIKeyCVSZJCZRMIIBMB-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
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4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
CID 61419371
N-[(4-thiomorpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60822628
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
N-[1-(4-thiomorpholin-4-ylsulfonylphenyl)ethyl]propan-1-amine
CID 43506982
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane (CID 86992430) is 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane is CC(C)c1ccc(S(=O)(=O)N2CCCSCC2)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is CVSZJCZRMIIBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-12(2)13-4-6-14(7-5-13)19(16,17)15-8-3-10-18-11-9-15/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane?
4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 299.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 86992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).