1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane

C20H24Cl2N2O3S — CID 78898556

IUPAC1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-27-18-6-4-17(5-7-18)24-10-2-9-23(11-12-24)13-14-28(25,26)20-15-16(21)3-8-19(20)22/h3-8,15H,2,9-14H2,1H3
InChIKeyZBEYUOCVBBVVJC-UHFFFAOYSA-N
MW443.40 g/mol
LogP3.99
Rot. Bonds6

About 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane

1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane (PubChem CID 78898556) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane
PubChem CID78898556
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H24Cl2N2O3S/c1-27-18-6-4-17(5-7-18)24-10-2-9-23(11-12-24)13-14-28(25,26)20-15-16(21)3-8-19(20)22/h3-8,15H,2,9-14H2,1H3
InChIKeyZBEYUOCVBBVVJC-UHFFFAOYSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(3-methoxyphenyl)piperazine
CID 38124942
4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
CID 55703278
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 27197013
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 29344635
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
1-[3-(5-chloro-2-methoxyphenyl)sulfonylpropyl]pyrrolidine
CID 3057913
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655404
2-(2,4-dichlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266468
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane (CID 78898556) is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane is COc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane?
The InChIKey is ZBEYUOCVBBVVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S/c1-27-18-6-4-17(5-7-18)24-10-2-9-23(11-12-24)13-14-28(25,26)20-15-16(21)3-8-19(20)22/h3-8,15H,2,9-14H2,1H3.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane?
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane has a molecular weight of 443.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 78898556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).