4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C27H33N3O3S — CID 55469335

IUPAC4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)CCCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-21-6-7-22(2)25(18-21)34(32,33)27(12-3-4-13-27)26(31)30-15-5-14-29(16-17-30)20-24-10-8-23(19-28)9-11-24/h6-11,18H,3-5,12-17,20H2,1-2H3
InChIKeyCTQQPHDXKARSPN-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.00
Rot. Bonds5

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

4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55469335) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55469335
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)CCCC2)c1
InChIInChI=1S/C27H33N3O3S/c1-21-6-7-22(2)25(18-21)34(32,33)27(12-3-4-13-27)26(31)30-15-5-14-29(16-17-30)20-24-10-8-23(19-28)9-11-24/h6-11,18H,3-5,12-17,20H2,1-2H3
InChIKeyCTQQPHDXKARSPN-UHFFFAOYSA-N
XLogP4.00
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-piperidin-1-ylmethanone
CID 56807459
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 55962108
2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55780972
[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55527235
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-(3-methylpiperidin-1-yl)methanone
CID 51340161
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560891
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612732

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55469335) is 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)CCCC2)c1.
What is the InChIKey of 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is CTQQPHDXKARSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-21-6-7-22(2)25(18-21)34(32,33)27(12-3-4-13-27)26(31)30-15-5-14-29(16-17-30)20-24-10-8-23(19-28)9-11-24/h6-11,18H,3-5,12-17,20H2,1-2H3.
What are the key properties of 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 479.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).