7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide

C14H20ClNO4S2 — CID 121193134

IUPAC7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)S(=O)(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C14H20ClNO4S2/c1-11(2)22(19,20)16-8-7-14(21(17,18)10-9-16)12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3
InChIKeyWDMNASAPGISJMM-UHFFFAOYSA-N
MW365.90 g/mol
LogP2.24
Rot. Bonds3

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

7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121193134) has the molecular formula C14H20ClNO4S2 and a molecular weight of 365.90 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121193134
Molecular FormulaC14H20ClNO4S2
Molecular Weight365.90 g/mol
Exact Mass365.05
IUPAC Name7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)S(=O)(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C14H20ClNO4S2/c1-11(2)22(19,20)16-8-7-14(21(17,18)10-9-16)12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3
InChIKeyWDMNASAPGISJMM-UHFFFAOYSA-N
XLogP2.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.90
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193152
7-(2-chlorophenyl)-4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193150
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121193165
1-(2-chlorophenyl)-4-propan-2-ylsulfonylpiperazine
CID 23853829
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide (CID 121193134) is 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide is CC(C)S(=O)(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is WDMNASAPGISJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S2/c1-11(2)22(19,20)16-8-7-14(21(17,18)10-9-16)12-5-3-4-6-13(12)15/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 365.90 g/mol, XLogP of 2.24, 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-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).