4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile

C21H23N3O4S — CID 18120074

IUPAC4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-17-3-9-20(10-4-17)29(26,27)24-12-2-11-23(13-14-24)21(25)16-28-19-7-5-18(15-22)6-8-19/h3-10H,2,11-14,16H2,1H3
InChIKeyMOYRADDRZNZHRV-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.17
Rot. Bonds5

About 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 18120074) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID18120074
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-17-3-9-20(10-4-17)29(26,27)24-12-2-11-23(13-14-24)21(25)16-28-19-7-5-18(15-22)6-8-19/h3-10H,2,11-14,16H2,1H3
InChIKeyMOYRADDRZNZHRV-UHFFFAOYSA-N
XLogP2.17
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
2-(2,6-dichlorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 17494249
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477298
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile (CID 18120074) is 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is MOYRADDRZNZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-17-3-9-20(10-4-17)29(26,27)24-12-2-11-23(13-14-24)21(25)16-28-19-7-5-18(15-22)6-8-19/h3-10H,2,11-14,16H2,1H3.
What are the key properties of 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 413.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 18120074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).