6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole

C18H17Cl2N3O2S2 — CID 2796091

IUPAC6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C18H17Cl2N3O2S2/c19-13-2-5-15(6-3-13)27(24,25)23-9-1-8-22(10-11-23)18-21-16-7-4-14(20)12-17(16)26-18/h2-7,12H,1,8-11H2
InChIKeyCSNVXFDZVXOEDI-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.50
Rot. Bonds3

About 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole

6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 2796091) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID2796091
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC Name6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C18H17Cl2N3O2S2/c19-13-2-5-15(6-3-13)27(24,25)23-9-1-8-22(10-11-23)18-21-16-7-4-14(20)12-17(16)26-18/h2-7,12H,1,8-11H2
InChIKeyCSNVXFDZVXOEDI-UHFFFAOYSA-N
XLogP4.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis(6-chloro-1,3-benzothiazol-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 44441074
6-Chloro-2-(4-(methylsulfonyl)piperazin-1-yl)benzo[d]thiazole
CID 2746598
6-Chloro-2-(piperidin-1-yl)benzo[d]thiazole
CID 2741379
4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
CID 2795904
4-{[4-(6-Chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]sulfonyl}benzonitrile
CID 2796117
2-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 3192496
6-Chloro-2-(4-phenylpiperazin-1-yl)-1,3-benzothiazole
CID 3242197
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide
CID 44533596
4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(cyanomethyl)benzenesulfonamide
CID 162650559
2-[4-(Benzenesulfonyl)piperazin-1-yl]-1,3-benzothiazole
CID 1484938
N-1,3-benzothiazol-2-yl-N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 2399136
N1-isopropyl-4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 2747143

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 2796091) is 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole is O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is CSNVXFDZVXOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c19-13-2-5-15(6-3-13)27(24,25)23-9-1-8-22(10-11-23)18-21-16-7-4-14(20)12-17(16)26-18/h2-7,12H,1,8-11H2.
What are the key properties of 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 442.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 2796091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).