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

C15H21ClN2O3S — CID 110796532

IUPAC1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H21ClN2O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)12-13-6-3-4-7-14(13)16/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeyXYIUQOAGOBBLBD-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.11
Rot. Bonds4

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

1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796532) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796532
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C15H21ClN2O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)12-13-6-3-4-7-14(13)16/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeyXYIUQOAGOBBLBD-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
CID 131702233
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110817829
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one (CID 110796532) is 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XYIUQOAGOBBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-2-15(19)17-8-5-9-18(11-10-17)22(20,21)12-13-6-3-4-7-14(13)16/h3-4,6-7H,2,5,8-12H2,1H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 344.86 g/mol, XLogP of 2.11, 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]propan-1-one is sourced from PubChem (CID 110796532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).