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

C24H29N3O4S2 — CID 41132464

IUPAC2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-18-11-12-27(22-5-3-4-6-23(22)32-18)24(29)17-25-13-15-26(16-14-25)33(30,31)21-9-7-20(8-10-21)19(2)28/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1
InChIKeyFJHVSZDMYYXIFI-SFHVURJKSA-N
MW487.65 g/mol
LogP3.11
Rot. Bonds5

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

2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 41132464) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID41132464
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N3O4S2/c1-18-11-12-27(22-5-3-4-6-23(22)32-18)24(29)17-25-13-15-26(16-14-25)33(30,31)21-9-7-20(8-10-21)19(2)28/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1
InChIKeyFJHVSZDMYYXIFI-SFHVURJKSA-N
XLogP3.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685
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
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
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
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46653494
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
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
2-(3-acetylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 51183128

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 41132464) is 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is FJHVSZDMYYXIFI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-18-11-12-27(22-5-3-4-6-23(22)32-18)24(29)17-25-13-15-26(16-14-25)33(30,31)21-9-7-20(8-10-21)19(2)28/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 487.65 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 41132464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).