3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride

C24H30Cl2N4O2S — CID 24736439

IUPAC3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)c1
InChIInChI=1S/C24H29ClN4O2S.ClH/c25-23-7-1-2-8-24(23)32(30,31)29-12-4-11-28(15-16-29)22-9-13-27(14-10-22)19-21-6-3-5-20(17-21)18-26;/h1-3,5-8,17,22H,4,9-16,19H2;1H
InChIKeyCNQAHUKNPKTPIY-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.99
Rot. Bonds5

About 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride

3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 24736439) has the molecular formula C24H30Cl2N4O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID24736439
Molecular FormulaC24H30Cl2N4O2S
Molecular Weight509.50 g/mol
Exact Mass508.15
IUPAC Name3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)c1
InChIInChI=1S/C24H29ClN4O2S.ClH/c25-23-7-1-2-8-24(23)32(30,31)29-12-4-11-28(15-16-29)22-9-13-27(14-10-22)19-21-6-3-5-20(17-21)18-26;/h1-3,5-8,17,22H,4,9-16,19H2;1H
InChIKeyCNQAHUKNPKTPIY-UHFFFAOYSA-N
XLogP3.99
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride with MolForge

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Related Compounds

3-[[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 24736441
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
3-[[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 31992064
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride (CID 24736439) is 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CN2CCC(N3CCCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)c1.
What is the InChIKey of 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is CNQAHUKNPKTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S.ClH/c25-23-7-1-2-8-24(23)32(30,31)29-12-4-11-28(15-16-29)22-9-13-27(14-10-22)19-21-6-3-5-20(17-21)18-26;/h1-3,5-8,17,22H,4,9-16,19H2;1H.
What are the key properties of 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride?
3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 509.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]piperidin-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 24736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).