2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile

C33H38N6O2S — CID 134499976

IUPAC2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2C)cc1CN1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H38N6O2S/c1-25-19-26(2)33(42(40,41)39-18-17-38(23-27(39)3)32-12-7-5-10-29(32)22-35)20-30(25)24-36-13-8-14-37(16-15-36)31-11-6-4-9-28(31)21-34/h4-7,9-12,19-20,27H,8,13-18,23-24H2,1-3H3
InChIKeyGVXRYCWKAJACHH-UHFFFAOYSA-N
MW582.77 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 134499976) has the molecular formula C33H38N6O2S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID134499976
Molecular FormulaC33H38N6O2S
Molecular Weight582.77 g/mol
Exact Mass582.28
IUPAC Name2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2C)cc1CN1CCCN(c2ccccc2C#N)CC1
InChIInChI=1S/C33H38N6O2S/c1-25-19-26(2)33(42(40,41)39-18-17-38(23-27(39)3)32-12-7-5-10-29(32)22-35)20-30(25)24-36-13-8-14-37(16-15-36)31-11-6-4-9-28(31)21-34/h4-7,9-12,19-20,27H,8,13-18,23-24H2,1-3H3
InChIKeyGVXRYCWKAJACHH-UHFFFAOYSA-N
XLogP4.66
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-4-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)sulfonyl]benzonitrile
CID 72003074
1-Phenyl-4-(2,4,5-trimethylphenyl)sulfonylpiperazine
CID 801263
1-(4-Fluorophenyl)-4-(2,4,5-trimethylphenyl)sulfonylpiperazine
CID 2294701
1-(2-Fluorophenyl)-4-[(2,4,5-trimethylphenyl)sulfonyl]piperazine
CID 7721591
2-Fluoro-6-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]benzonitrile
CID 9025205
2-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 37517848
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 43957189
1-Phenyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazine
CID 801706
1-(2,5-Dimethylphenyl)-4-(2,3,4-trimethylbenzenesulfonyl)piperazine
CID 991715
1-(2,4-Dimethylphenyl)-4-((2,3,4-trimethylphenyl)sulfonyl)piperazine
CID 991804
1-(7-Methylnaphthalen-2-yl)sulfonyl-4-phenylpiperazine
CID 1104502
1-(2,3-Dimethylphenyl)-4-(2,3,4-trimethylbenzenesulfonyl)piperazine
CID 2137790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile (CID 134499976) is 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2C)cc1CN1CCCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is GVXRYCWKAJACHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2S/c1-25-19-26(2)33(42(40,41)39-18-17-38(23-27(39)3)32-12-7-5-10-29(32)22-35)20-30(25)24-36-13-8-14-37(16-15-36)31-11-6-4-9-28(31)21-34/h4-7,9-12,19-20,27H,8,13-18,23-24H2,1-3H3.
What are the key properties of 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 582.77 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(2-cyanophenyl)-2-methylpiperazin-1-yl]sulfonyl-2,4-dimethylphenyl]methyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 134499976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).