1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine

C20H21ClN2O3S — CID 6736936

IUPAC1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCN(Cc2cc3ccccc3o2)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-15-5-4-7-18(21)20(15)27(24,25)23-11-9-22(10-12-23)14-17-13-16-6-2-3-8-19(16)26-17/h2-8,13H,9-12,14H2,1H3
InChIKeyDNWSZMCDQRKZJA-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.90
Rot. Bonds4

About 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine

1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine (PubChem CID 6736936) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine
PubChem CID6736936
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCN(Cc2cc3ccccc3o2)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-15-5-4-7-18(21)20(15)27(24,25)23-11-9-22(10-12-23)14-17-13-16-6-2-3-8-19(16)26-17/h2-8,13H,9-12,14H2,1H3
InChIKeyDNWSZMCDQRKZJA-UHFFFAOYSA-N
XLogP3.90
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
3-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914618
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142329
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane
CID 117182733
1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-[(5-methylfuran-2-yl)methyl]-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17060392
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine (CID 6736936) is 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine is Cc1cccc(Cl)c1S(=O)(=O)N1CCN(Cc2cc3ccccc3o2)CC1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine?
The InChIKey is DNWSZMCDQRKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-15-5-4-7-18(21)20(15)27(24,25)23-11-9-22(10-12-23)14-17-13-16-6-2-3-8-19(16)26-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine?
1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine has a molecular weight of 404.92 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 6736936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).