1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane

C16H23ClN2O2S — CID 131702233

IUPAC1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
SMILESO=S(=O)(Cc1ccccc1Cl)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H23ClN2O2S/c17-16-8-2-1-5-14(16)13-22(20,21)19-10-4-9-18(11-12-19)15-6-3-7-15/h1-2,5,8,15H,3-4,6-7,9-13H2
InChIKeyMXODNFQTJVWSDI-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.73
Rot. Bonds4

About 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane

1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane (PubChem CID 131702233) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
PubChem CID131702233
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
SMILESO=S(=O)(Cc1ccccc1Cl)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H23ClN2O2S/c17-16-8-2-1-5-14(16)13-22(20,21)19-10-4-9-18(11-12-19)15-6-3-7-15/h1-2,5,8,15H,3-4,6-7,9-13H2
InChIKeyMXODNFQTJVWSDI-UHFFFAOYSA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
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3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 46967572
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
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1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
1-(2-chlorophenyl)-N-(4-cyclopentylpiperazin-1-yl)methanesulfonamide;hydrochloride
CID 163331891
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796532
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane (CID 131702233) is 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane is O=S(=O)(Cc1ccccc1Cl)N1CCCN(C2CCC2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane?
The InChIKey is MXODNFQTJVWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c17-16-8-2-1-5-14(16)13-22(20,21)19-10-4-9-18(11-12-19)15-6-3-7-15/h1-2,5,8,15H,3-4,6-7,9-13H2.
What are the key properties of 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane?
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane has a molecular weight of 342.89 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane is sourced from PubChem (CID 131702233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).