[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride

C32H33ClN2O5S2 — CID 70166958

IUPAC[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H32N2O5S2.ClH/c35-32(34-20-18-33(19-21-34)22-24-14-16-26(17-15-24)25-8-3-1-4-9-25)28-12-7-13-29-31(28)30(23-40(29,36)37)41(38,39)27-10-5-2-6-11-27;/h1-17,30,36-37H,18-23H2;1H
InChIKeyQKAKVMRELKYAET-UHFFFAOYSA-N
MW625.21 g/mol
LogP6.37
Rot. Bonds6

About [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride

[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 70166958) has the molecular formula C32H33ClN2O5S2 and a molecular weight of 625.21 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID70166958
Molecular FormulaC32H33ClN2O5S2
Molecular Weight625.21 g/mol
Exact Mass624.15
IUPAC Name[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H32N2O5S2.ClH/c35-32(34-20-18-33(19-21-34)22-24-14-16-26(17-15-24)25-8-3-1-4-9-25)28-12-7-13-29-31(28)30(23-40(29,36)37)41(38,39)27-10-5-2-6-11-27;/h1-17,30,36-37H,18-23H2;1H
InChIKeyQKAKVMRELKYAET-UHFFFAOYSA-N
XLogP6.37
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
CID 70200812
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 70000673
[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 22092266
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757
[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
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-[(4-fluorosulfonyloxyphenyl)methyl]-4-(2-hydroxybenzoyl)piperazine
CID 154873219
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride (CID 70166958) is [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is QKAKVMRELKYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5S2.ClH/c35-32(34-20-18-33(19-21-34)22-24-14-16-26(17-15-24)25-8-3-1-4-9-25)28-12-7-13-29-31(28)30(23-40(29,36)37)41(38,39)27-10-5-2-6-11-27;/h1-17,30,36-37H,18-23H2;1H.
What are the key properties of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride?
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 625.21 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 70166958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).