[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone

C22H23ClN2O4S — CID 24737164

IUPAC[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cc4cc(Cl)ccc4o3)CC2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-30(27,28)20-6-3-16(4-7-20)22(26)25-10-2-9-24(11-12-25)15-19-14-17-13-18(23)5-8-21(17)29-19/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyCTKLUGDKEAYOKI-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.84
Rot. Bonds4

About [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone

[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 24737164) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID24737164
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cc4cc(Cl)ccc4o3)CC2)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-30(27,28)20-6-3-16(4-7-20)22(26)25-10-2-9-24(11-12-25)15-19-14-17-13-18(23)5-8-21(17)29-19/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyCTKLUGDKEAYOKI-UHFFFAOYSA-N
XLogP3.84
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone with MolForge

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Related Compounds

[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 24737161
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3753076
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
(4-chlorophenyl)-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]methanone
CID 84592898
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
(5-chloro-1-benzofuran-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606878
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone (CID 24737164) is [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3cc4cc(Cl)ccc4o3)CC2)cc1.
What is the InChIKey of [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is CTKLUGDKEAYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-30(27,28)20-6-3-16(4-7-20)22(26)25-10-2-9-24(11-12-25)15-19-14-17-13-18(23)5-8-21(17)29-19/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone?
[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 446.96 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 24737164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).