7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

C20H25NO5S2 — CID 121192197

IUPAC7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16(2)26-18-8-10-19(11-9-18)28(24,25)21-13-12-20(27(22,23)15-14-21)17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3
InChIKeyPDRUZRADMIAAMO-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.02
Rot. Bonds5

About 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192197) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192197
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H25NO5S2/c1-16(2)26-18-8-10-19(11-9-18)28(24,25)21-13-12-20(27(22,23)15-14-21)17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3
InChIKeyPDRUZRADMIAAMO-UHFFFAOYSA-N
XLogP3.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
3-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156844
3-phenyl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-2-one
CID 110644656
formic acid;4-[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyridine
CID 171678480

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (CID 121192197) is 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is CC(C)Oc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is PDRUZRADMIAAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-16(2)26-18-8-10-19(11-9-18)28(24,25)21-13-12-20(27(22,23)15-14-21)17-6-4-3-5-7-17/h3-11,16,20H,12-15H2,1-2H3.
What are the key properties of 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 423.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).