4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide

C21H26N4O2S — CID 144717966

IUPAC4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN1CCCCN(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)c(C#N)c2)CC1
InChIInChI=1S/C21H26N4O2S/c1-24-10-2-3-11-25(13-12-24)16-17-4-9-21(19(14-17)15-22)18-5-7-20(8-6-18)28(23,26)27/h4-9,14H,2-3,10-13,16H2,1H3,(H2,23,26,27)
InChIKeyGHBAFAKDOXUVLV-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.40
Rot. Bonds4

About 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide

4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 144717966) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID144717966
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN1CCCCN(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)c(C#N)c2)CC1
InChIInChI=1S/C21H26N4O2S/c1-24-10-2-3-11-25(13-12-24)16-17-4-9-21(19(14-17)15-22)18-5-7-20(8-6-18)28(23,26)27/h4-9,14H,2-3,10-13,16H2,1H3,(H2,23,26,27)
InChIKeyGHBAFAKDOXUVLV-UHFFFAOYSA-N
XLogP2.40
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

methyl 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300760
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 123498413
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 159738304
N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
CID 118683634
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 118683645
2-amino-5-(piperidin-1-ylmethyl)benzonitrile
CID 123661716
2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86301684
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56545126
4-(2-cyanophenyl)benzenesulfonamide
CID 102354115
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide (CID 144717966) is 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide is CN1CCCCN(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)c(C#N)c2)CC1.
What is the InChIKey of 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is GHBAFAKDOXUVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-24-10-2-3-11-25(13-12-24)16-17-4-9-21(19(14-17)15-22)18-5-7-20(8-6-18)28(23,26)27/h4-9,14H,2-3,10-13,16H2,1H3,(H2,23,26,27).
What are the key properties of 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide?
4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 144717966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).