2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone

C16H23ClN2O4S — CID 110798767

IUPAC2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-2-12-24(21,22)19-9-3-8-18(10-11-19)16(20)13-23-15-6-4-14(17)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyBMCMOOTWORRTRI-UHFFFAOYSA-N
MW374.89 g/mol
LogP1.99
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone

2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 110798767) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID110798767
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-2-12-24(21,22)19-9-3-8-18(10-11-19)16(20)13-23-15-6-4-14(17)5-7-15/h4-7H,2-3,8-13H2,1H3
InChIKeyBMCMOOTWORRTRI-UHFFFAOYSA-N
XLogP1.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110798756
2-(4-methoxyphenoxy)-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 1151700
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 55887149
3-phenoxy-1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 110798776
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 110798767) is 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is CCCS(=O)(=O)N1CCCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is BMCMOOTWORRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-2-12-24(21,22)19-9-3-8-18(10-11-19)16(20)13-23-15-6-4-14(17)5-7-15/h4-7H,2-3,8-13H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone?
2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 374.89 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 110798767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).