7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide

C17H24ClNO4S2 — CID 121193152

IUPAC7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)C2CCCCC2)CCC1c1ccccc1Cl
InChIInChI=1S/C17H24ClNO4S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-24(17,20)21)25(22,23)14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2
InChIKeyNUHQZYVTALABOC-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.16
Rot. Bonds3

About 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide

7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121193152) has the molecular formula C17H24ClNO4S2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121193152
Molecular FormulaC17H24ClNO4S2
Molecular Weight405.97 g/mol
Exact Mass405.08
IUPAC Name7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)C2CCCCC2)CCC1c1ccccc1Cl
InChIInChI=1S/C17H24ClNO4S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-24(17,20)21)25(22,23)14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2
InChIKeyNUHQZYVTALABOC-UHFFFAOYSA-N
XLogP3.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193134
7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193150
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121193165
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide (CID 121193152) is 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)C2CCCCC2)CCC1c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is NUHQZYVTALABOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-24(17,20)21)25(22,23)14-6-2-1-3-7-14/h4-5,8-9,14,17H,1-3,6-7,10-13H2.
What are the key properties of 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 405.97 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).