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

C18H21NO5S2 — CID 121192158

IUPAC4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccccc1S(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H21NO5S2/c1-24-16-9-5-6-10-18(16)26(22,23)19-12-11-17(25(20,21)14-13-19)15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3
InChIKeyPDOYQRFXDDZAJR-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.25
Rot. Bonds4

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

4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192158) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192158
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccccc1S(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H21NO5S2/c1-24-16-9-5-6-10-18(16)26(22,23)19-12-11-17(25(20,21)14-13-19)15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3
InChIKeyPDOYQRFXDDZAJR-UHFFFAOYSA-N
XLogP2.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
4-(2-ethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191701
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
1-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 91813618
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192216

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192158) is 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is COc1ccccc1S(=O)(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is PDOYQRFXDDZAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-24-16-9-5-6-10-18(16)26(22,23)19-12-11-17(25(20,21)14-13-19)15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 395.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).