3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride

C24H30ClFN4O2S — CID 24736441

IUPAC3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1
InChIInChI=1S/C24H29FN4O2S.ClH/c25-22-5-7-24(8-6-22)32(30,31)29-12-2-11-28(15-16-29)23-9-13-27(14-10-23)19-21-4-1-3-20(17-21)18-26;/h1,3-8,17,23H,2,9-16,19H2;1H
InChIKeyUEQMCAJZMKTFAT-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.48
Rot. Bonds5

About 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride

3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 24736441) has the molecular formula C24H30ClFN4O2S and a molecular weight of 493.05 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID24736441
Molecular FormulaC24H30ClFN4O2S
Molecular Weight493.05 g/mol
Exact Mass492.18
IUPAC Name3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1
InChIInChI=1S/C24H29FN4O2S.ClH/c25-22-5-7-24(8-6-22)32(30,31)29-12-2-11-28(15-16-29)23-9-13-27(14-10-23)19-21-4-1-3-20(17-21)18-26;/h1,3-8,17,23H,2,9-16,19H2;1H
InChIKeyUEQMCAJZMKTFAT-UHFFFAOYSA-N
XLogP3.48
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736439
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride (CID 24736441) is 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is UEQMCAJZMKTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2S.ClH/c25-22-5-7-24(8-6-22)32(30,31)29-12-2-11-28(15-16-29)23-9-13-27(14-10-23)19-21-4-1-3-20(17-21)18-26;/h1,3-8,17,23H,2,9-16,19H2;1H.
What are the key properties of 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 493.05 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 24736441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).