4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile

C20H21Cl2N3O2S — CID 55703278

IUPAC4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c21-17-4-7-19(22)20(14-17)28(26,27)13-12-24-8-1-9-25(11-10-24)18-5-2-16(15-23)3-6-18/h2-7,14H,1,8-13H2
InChIKeyJFFQERTVPBFQPU-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.85
Rot. Bonds5

About 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55703278) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55703278
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c21-17-4-7-19(22)20(14-17)28(26,27)13-12-24-8-1-9-25(11-10-24)18-5-2-16(15-23)3-6-18/h2-7,14H,1,8-13H2
InChIKeyJFFQERTVPBFQPU-UHFFFAOYSA-N
XLogP3.85
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 78898556
1-[2-(2,5-dichlorophenyl)sulfonylethyl]-4-(3-methoxyphenyl)piperazine
CID 38124942
4-[4-(4-chloro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703269
4-[4-(2,4,6-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55872059
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
2-[2-(2,5-dichlorophenyl)sulfonylethyl]-3,4-dihydro-1H-isoquinoline
CID 8896966
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 55851212
4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 16582642
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55721017
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile (CID 55703278) is 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(CCS(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is JFFQERTVPBFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c21-17-4-7-19(22)20(14-17)28(26,27)13-12-24-8-1-9-25(11-10-24)18-5-2-16(15-23)3-6-18/h2-7,14H,1,8-13H2.
What are the key properties of 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 438.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,5-dichlorophenyl)sulfonylethyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55703278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).