[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C31H35ClN2O6S2 — CID 22092127

IUPAC[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCCCOc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C31H35ClN2O6S2/c1-2-3-4-10-21-40-30-24(31(35)34-19-17-33(18-20-34)26-14-9-8-13-25(26)32)15-16-27-29(30)28(22-41(27,36)37)42(38,39)23-11-6-5-7-12-23/h5-9,11-16,28H,2-4,10,17-22H2,1H3
InChIKeyJLYOFPBLUHKBHH-UHFFFAOYSA-N
MW631.22 g/mol
LogP5.56
Rot. Bonds10

About [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 22092127) has the molecular formula C31H35ClN2O6S2 and a molecular weight of 631.22 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID22092127
Molecular FormulaC31H35ClN2O6S2
Molecular Weight631.22 g/mol
Exact Mass630.16
IUPAC Name[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCCCCCCOc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C31H35ClN2O6S2/c1-2-3-4-10-21-40-30-24(31(35)34-19-17-33(18-20-34)26-14-9-8-13-25(26)32)15-16-27-29(30)28(22-41(27,36)37)42(38,39)23-11-6-5-7-12-23/h5-9,11-16,28H,2-4,10,17-22H2,1H3
InChIKeyJLYOFPBLUHKBHH-UHFFFAOYSA-N
XLogP5.56
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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
methyl 3-(benzenesulfonyl)-1,1-dihydroxy-4-octoxy-2,3-dihydro-1-benzothiophene-5-carboxylate
CID 70000508
[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 22092266
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
3-(benzenesulfonyl)-5-pentoxy-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 22092161
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]acetic acid
CID 22091965
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
2-[2-[[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl]oxy]ethoxy]ethanol
CID 22091955
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 157085617
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 22092127) is [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is CCCCCCOc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is JLYOFPBLUHKBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O6S2/c1-2-3-4-10-21-40-30-24(31(35)34-19-17-33(18-20-34)26-14-9-8-13-25(26)32)15-16-27-29(30)28(22-41(27,36)37)42(38,39)23-11-6-5-7-12-23/h5-9,11-16,28H,2-4,10,17-22H2,1H3.
What are the key properties of [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 631.22 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-4-hexoxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22092127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).