7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide

C19H20ClNO5S2 — CID 121193165

IUPAC7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CCC1c1ccccc1Cl
InChIInChI=1S/C19H20ClNO5S2/c20-17-4-2-1-3-16(17)19-7-9-21(10-12-27(19,22)23)28(24,25)15-5-6-18-14(13-15)8-11-26-18/h1-6,13,19H,7-12H2
InChIKeyPRLURLLNMZDCAG-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.83
Rot. Bonds3

About 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide

7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 121193165) has the molecular formula C19H20ClNO5S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
PubChem CID121193165
Molecular FormulaC19H20ClNO5S2
Molecular Weight441.96 g/mol
Exact Mass441.05
IUPAC Name7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CCC1c1ccccc1Cl
InChIInChI=1S/C19H20ClNO5S2/c20-17-4-2-1-3-16(17)19-7-9-21(10-12-27(19,22)23)28(24,25)15-5-6-18-14(13-15)8-11-26-18/h1-6,13,19H,7-12H2
InChIKeyPRLURLLNMZDCAG-UHFFFAOYSA-N
XLogP2.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide (CID 121193165) is 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CCC1c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is PRLURLLNMZDCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S2/c20-17-4-2-1-3-16(17)19-7-9-21(10-12-27(19,22)23)28(24,25)15-5-6-18-14(13-15)8-11-26-18/h1-6,13,19H,7-12H2.
What are the key properties of 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 441.96 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).