furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone

C18H22N2O4S — CID 110798091

IUPACfuran-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O4S/c1-15-5-2-6-16(13-15)14-25(22,23)20-9-4-8-19(10-11-20)18(21)17-7-3-12-24-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeySVEONRTULIMMTK-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.27
Rot. Bonds4

About furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110798091) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
PubChem CID110798091
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namefuran-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C18H22N2O4S/c1-15-5-2-6-16(13-15)14-25(22,23)20-9-4-8-19(10-11-20)18(21)17-7-3-12-24-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3
InChIKeySVEONRTULIMMTK-UHFFFAOYSA-N
XLogP2.27
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110797103
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 56578801
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
furan-2-yl-(4-piperidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 5298740
N-benzyl-4-(furan-2-carbonyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 131918040
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342641
[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110798086
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113161616
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone (CID 110798091) is furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(CS(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SVEONRTULIMMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-15-5-2-6-16(13-15)14-25(22,23)20-9-4-8-19(10-11-20)18(21)17-7-3-12-24-17/h2-3,5-7,12-13H,4,8-11,14H2,1H3.
What are the key properties of furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 362.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).