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

C20H22FN3O3S2 — CID 20935406

IUPAC7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O
InChIInChI=1S/C20H22FN3O3S2/c1-14-13-28-19-7-6-15(12-17(19)22-20(14)25)29(26,27)24-10-8-23(9-11-24)18-5-3-2-4-16(18)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)
InChIKeyGUOUTNXQXXZHDW-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.02
Rot. Bonds3

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

7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935406) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935406
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O
InChIInChI=1S/C20H22FN3O3S2/c1-14-13-28-19-7-6-15(12-17(19)22-20(14)25)29(26,27)24-10-8-23(9-11-24)18-5-3-2-4-16(18)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)
InChIKeyGUOUTNXQXXZHDW-UHFFFAOYSA-N
XLogP3.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-methyl-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935375
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341336
5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 113076621
1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550711
7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-ylsulfonyl)-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935301
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188841
6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 2987419
(4S)-4-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 42558865

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935406) is 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CSc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2NC1=O.
What is the InChIKey of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is GUOUTNXQXXZHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-14-13-28-19-7-6-15(12-17(19)22-20(14)25)29(26,27)24-10-8-23(9-11-24)18-5-3-2-4-16(18)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25).
What are the key properties of 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).