3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C23H26N4O3S — CID 24730458

IUPAC3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)N2CCCC2)c1
InChIInChI=1S/C23H26N4O3S/c24-16-20-9-6-10-21(15-20)31(29,30)27-14-13-25(17-19-7-2-1-3-8-19)18-22(27)23(28)26-11-4-5-12-26/h1-3,6-10,15,22H,4-5,11-14,17-18H2
InChIKeyCCZATZYNODQKMP-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.06
Rot. Bonds5

About 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24730458) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24730458
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)N2CCCC2)c1
InChIInChI=1S/C23H26N4O3S/c24-16-20-9-6-10-21(15-20)31(29,30)27-14-13-25(17-19-7-2-1-3-8-19)18-22(27)23(28)26-11-4-5-12-26/h1-3,6-10,15,22H,4-5,11-14,17-18H2
InChIKeyCCZATZYNODQKMP-UHFFFAOYSA-N
XLogP2.06
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
(3S)-3-[4-[(3-cyanophenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxamide
CID 97144260
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
(3S)-4-(3-cyanophenyl)sulfonyl-3-methyl-N-phenylpiperazine-1-carboxamide
CID 68758709
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
1-(3-cyanophenyl)sulfonyl-N-(3,4-dichlorophenyl)piperidine-2-carboxamide
CID 42956538
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
3-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884257

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 24730458) is 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2C(=O)N2CCCC2)c1.
What is the InChIKey of 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is CCZATZYNODQKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c24-16-20-9-6-10-21(15-20)31(29,30)27-14-13-25(17-19-7-2-1-3-8-19)18-22(27)23(28)26-11-4-5-12-26/h1-3,6-10,15,22H,4-5,11-14,17-18H2.
What are the key properties of 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 438.55 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24730458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).