4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C21H27NO4S2 — CID 121192165

IUPAC4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)18-9-11-19(12-10-18)28(25,26)22-14-13-20(27(23,24)16-15-22)17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3
InChIKeyZECQQBDBTVALLX-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.53
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121192165) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID121192165
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)18-9-11-19(12-10-18)28(25,26)22-14-13-20(27(23,24)16-15-22)17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3
InChIKeyZECQQBDBTVALLX-UHFFFAOYSA-N
XLogP3.53
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-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

Related Compounds

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
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
4-(4-tert-butylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 91029877
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192216
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
4-[(4-chlorophenyl)methylsulfonyl]-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192180

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 121192165) is 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZECQQBDBTVALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-21(2,3)18-9-11-19(12-10-18)28(25,26)22-14-13-20(27(23,24)16-15-22)17-7-5-4-6-8-17/h4-12,20H,13-16H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 421.58 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).