1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane

C16H22Cl2N2O3S — CID 126799490

IUPAC1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H22Cl2N2O3S/c17-13-2-5-15(18)16(12-13)23-11-10-19-6-1-7-20(9-8-19)24(21,22)14-3-4-14/h2,5,12,14H,1,3-4,6-11H2
InChIKeyFVEQTGRTWVZZMG-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.87
Rot. Bonds6

About 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane

1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane (PubChem CID 126799490) has the molecular formula C16H22Cl2N2O3S and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
PubChem CID126799490
Molecular FormulaC16H22Cl2N2O3S
Molecular Weight393.34 g/mol
Exact Mass392.07
IUPAC Name1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
SMILESO=S(=O)(C1CC1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C16H22Cl2N2O3S/c17-13-2-5-15(18)16(12-13)23-11-10-19-6-1-7-20(9-8-19)24(21,22)14-3-4-14/h2,5,12,14H,1,3-4,6-11H2
InChIKeyFVEQTGRTWVZZMG-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dichlorophenoxy)ethyl]-4-methylpiperidine
CID 2364331
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 112798679
methyl 2-[(4S)-1-[2-(2,5-dichlorophenoxy)ethyl]azepan-4-yl]acetate
CID 124730726
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
1-[2-(2,5-dichlorophenoxy)ethyl]-4-(2-phenylethyl)piperazine
CID 112808904
[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 112844178
1-[2-(2,4-dichlorophenoxy)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 17358154
1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
CID 154853744
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane (CID 126799490) is 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane is O=S(=O)(C1CC1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane?
The InChIKey is FVEQTGRTWVZZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3S/c17-13-2-5-15(18)16(12-13)23-11-10-19-6-1-7-20(9-8-19)24(21,22)14-3-4-14/h2,5,12,14H,1,3-4,6-11H2.
What are the key properties of 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane?
1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane has a molecular weight of 393.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 126799490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).