7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C21H24ClN3O4S2 — CID 20927771

IUPAC7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C21H24ClN3O4S2/c22-16-1-3-17(4-2-16)29-13-12-24-8-10-25(11-9-24)31(27,28)18-5-6-20-19(15-18)23-21(26)7-14-30-20/h1-6,15H,7-14H2,(H,23,26)
InChIKeyXQTSEBBZTRWBPL-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.16
Rot. Bonds6

About 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20927771) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20927771
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)cc2N1
InChIInChI=1S/C21H24ClN3O4S2/c22-16-1-3-17(4-2-16)29-13-12-24-8-10-25(11-9-24)31(27,28)18-5-6-20-19(15-18)23-21(26)7-14-30-20/h1-6,15H,7-14H2,(H,23,26)
InChIKeyXQTSEBBZTRWBPL-UHFFFAOYSA-N
XLogP3.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848144
5-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455262
5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455268
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-[6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361632
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854
1-[2-(4-chlorophenoxy)ethyl]-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperazine
CID 53138871

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20927771) is 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(S(=O)(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)cc2N1.
What is the InChIKey of 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is XQTSEBBZTRWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c22-16-1-3-17(4-2-16)29-13-12-24-8-10-25(11-9-24)31(27,28)18-5-6-20-19(15-18)23-21(26)7-14-30-20/h1-6,15H,7-14H2,(H,23,26).
What are the key properties of 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 482.03 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20927771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).