4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane

C17H18ClNO2S2 — CID 90629912

IUPAC4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-22-17)23(20,21)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyZZARSSGMEODLIX-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.21
Rot. Bonds3

About 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane (PubChem CID 90629912) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
PubChem CID90629912
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC Name4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-22-17)23(20,21)14-6-2-1-3-7-14/h1-9,17H,10-13H2
InChIKeyZZARSSGMEODLIX-UHFFFAOYSA-N
XLogP4.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
CID 90629980
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
(7S)-7-(2-chlorophenyl)-4-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 99878735
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane?
The IUPAC name of 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane (CID 90629912) is 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane?
The canonical SMILES for 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane is O=S(=O)(c1ccccc1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane?
The InChIKey is ZZARSSGMEODLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c18-16-9-5-4-8-15(16)17-10-11-19(12-13-22-17)23(20,21)14-6-2-1-3-7-14/h1-9,17H,10-13H2.
What are the key properties of 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane?
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane has a molecular weight of 367.92 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane is sourced from PubChem (CID 90629912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).