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

C16H23ClN2O3S — CID 110796751

IUPAC1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3S/c1-2-6-16(20)18-9-5-10-19(12-11-18)23(21,22)13-14-7-3-4-8-15(14)17/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyNSDRZGKAMYTONQ-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.50
Rot. Bonds5

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

1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110796751) 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]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110796751
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3S/c1-2-6-16(20)18-9-5-10-19(12-11-18)23(21,22)13-14-7-3-4-8-15(14)17/h3-4,7-8H,2,5-6,9-13H2,1H3
InChIKeyNSDRZGKAMYTONQ-UHFFFAOYSA-N
XLogP2.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.50
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]-2-methylpropan-1-one
CID 110796931
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797231
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
CID 131702233
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110817829

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one (CID 110796751) is 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is NSDRZGKAMYTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-2-6-16(20)18-9-5-10-19(12-11-18)23(21,22)13-14-7-3-4-8-15(14)17/h3-4,7-8H,2,5-6,9-13H2,1H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one?
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 358.89 g/mol, XLogP of 2.50, 5 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]butan-1-one is sourced from PubChem (CID 110796751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).