2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C22H26FN3O3S2 — CID 42913685

IUPAC2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc2S1
InChIInChI=1S/C22H26FN3O3S2/c1-17-10-11-26(19-7-3-4-8-20(19)30-17)22(27)16-24-12-14-25(15-13-24)31(28,29)21-9-5-2-6-18(21)23/h2-9,17H,10-16H2,1H3
InChIKeyRNMIWYJFUANJNZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 42913685) has the molecular formula C22H26FN3O3S2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID42913685
Molecular FormulaC22H26FN3O3S2
Molecular Weight463.60 g/mol
Exact Mass463.14
IUPAC Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCC1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc2S1
InChIInChI=1S/C22H26FN3O3S2/c1-17-10-11-26(19-7-3-4-8-20(19)30-17)22(27)16-24-12-14-25(15-13-24)31(28,29)21-9-5-2-6-18(21)23/h2-9,17H,10-16H2,1H3
InChIKeyRNMIWYJFUANJNZ-UHFFFAOYSA-N
XLogP3.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46564016
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41132464
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8544705
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8587483
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8703557
N-[1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46445441
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 47087264
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690232
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8690224
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4818752

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 42913685) is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is CC1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c2ccccc2S1.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is RNMIWYJFUANJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S2/c1-17-10-11-26(19-7-3-4-8-20(19)30-17)22(27)16-24-12-14-25(15-13-24)31(28,29)21-9-5-2-6-18(21)23/h2-9,17H,10-16H2,1H3.
What are the key properties of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 463.60 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 42913685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).