1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C16H23ClN2O3S — CID 110796931

IUPAC1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3S/c1-13(2)16(20)18-8-5-9-19(11-10-18)23(21,22)12-14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyRJVMGXCMBMLXFN-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.36
Rot. Bonds4

About 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110796931) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110796931
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3S/c1-13(2)16(20)18-8-5-9-19(11-10-18)23(21,22)12-14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeyRJVMGXCMBMLXFN-UHFFFAOYSA-N
XLogP2.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
CID 131702233
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110817829
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646748

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110796931) is 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is RJVMGXCMBMLXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-13(2)16(20)18-8-5-9-19(11-10-18)23(21,22)12-14-6-3-4-7-15(14)17/h3-4,6-7,13H,5,8-12H2,1-2H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 358.89 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110796931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).