4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H27FN4O3S — CID 55720984

IUPAC4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c25-22-4-1-2-5-23(22)33(31,32)29-14-10-20(11-15-29)24(30)28-13-3-12-27(16-17-28)21-8-6-19(18-26)7-9-21/h1-2,4-9,20H,3,10-17H2
InChIKeyVMKRTIRGTWLYTA-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.84
Rot. Bonds4

About 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720984) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720984
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c25-22-4-1-2-5-23(22)33(31,32)29-14-10-20(11-15-29)24(30)28-13-3-12-27(16-17-28)21-8-6-19(18-26)7-9-21/h1-2,4-9,20H,3,10-17H2
InChIKeyVMKRTIRGTWLYTA-UHFFFAOYSA-N
XLogP2.84
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzonitrile
CID 8868910
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716002
[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917517
3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715816
[4-(4-chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 5308706
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
4-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 55415210

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720984) is 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is VMKRTIRGTWLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c25-22-4-1-2-5-23(22)33(31,32)29-14-10-20(11-15-29)24(30)28-13-3-12-27(16-17-28)21-8-6-19(18-26)7-9-21/h1-2,4-9,20H,3,10-17H2.
What are the key properties of 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 470.57 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).