[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone

C26H24N2O6S2 — CID 22092266

IUPAC[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)CC1
InChIInChI=1S/C26H24N2O6S2/c29-25(19-8-3-1-4-9-19)27-14-16-28(17-15-27)26(30)21-12-7-13-22-24(21)23(18-35(22,31)32)36(33,34)20-10-5-2-6-11-20/h1-13,23H,14-18H2
InChIKeyUPCDVFOIENBVAO-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.59
Rot. Bonds4

About [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 22092266) has the molecular formula C26H24N2O6S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID22092266
Molecular FormulaC26H24N2O6S2
Molecular Weight524.62 g/mol
Exact Mass524.11
IUPAC Name[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)CC1
InChIInChI=1S/C26H24N2O6S2/c29-25(19-8-3-1-4-9-19)27-14-16-28(17-15-27)26(30)21-12-7-13-22-24(21)23(18-35(22,31)32)36(33,34)20-10-5-2-6-11-20/h1-13,23H,14-18H2
InChIKeyUPCDVFOIENBVAO-UHFFFAOYSA-N
XLogP2.59
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092181
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 70166958
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965
3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092071
[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 22092127
3-(benzenesulfonyl)-4-pyridin-3-yl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092096
[3-(benzenesulfonyl)-4-butoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 59060169
2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
CID 22091955
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
N-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]methyl]-N-methyl-2-piperidin-1-ylethanamine
CID 22092518
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
CID 70200812

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone (CID 22092266) is [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)CC1.
What is the InChIKey of [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is UPCDVFOIENBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S2/c29-25(19-8-3-1-4-9-19)27-14-16-28(17-15-27)26(30)21-12-7-13-22-24(21)23(18-35(22,31)32)36(33,34)20-10-5-2-6-11-20/h1-13,23H,14-18H2.
What are the key properties of [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 524.62 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 22092266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).