4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile

C25H30ClN5O3S — CID 67399007

IUPAC4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(CNCc3ccc(C#N)cc3)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H30ClN5O3S/c1-35(33,34)31-12-10-29(11-13-31)25(32)30-17-22(24(18-30)21-6-8-23(26)9-7-21)16-28-15-20-4-2-19(14-27)3-5-20/h2-9,22,24,28H,10-13,15-18H2,1H3
InChIKeyPJXVIHDMSFJISJ-UHFFFAOYSA-N
MW516.07 g/mol
LogP2.71
Rot. Bonds6

About 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile

4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile (PubChem CID 67399007) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
PubChem CID67399007
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC(CNCc3ccc(C#N)cc3)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C25H30ClN5O3S/c1-35(33,34)31-12-10-29(11-13-31)25(32)30-17-22(24(18-30)21-6-8-23(26)9-7-21)16-28-15-20-4-2-19(14-27)3-5-20/h2-9,22,24,28H,10-13,15-18H2,1H3
InChIKeyPJXVIHDMSFJISJ-UHFFFAOYSA-N
XLogP2.71
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-4-[methyl-[(4-phenylphenyl)methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67397784
[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
[4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(4-fluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438178
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-phenylpiperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 59438136
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
4-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115584359
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 170170800
6-[[4-(4-chlorophenyl)-1-[(2E)-2-[(Z)-hydrazinylidenemethyl]-4-methylpenta-2,4-dienoyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 89037721

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile (CID 67399007) is 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile is CS(=O)(=O)N1CCN(C(=O)N2CC(CNCc3ccc(C#N)cc3)C(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile?
The InChIKey is PJXVIHDMSFJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-35(33,34)31-12-10-29(11-13-31)25(32)30-17-22(24(18-30)21-6-8-23(26)9-7-21)16-28-15-20-4-2-19(14-27)3-5-20/h2-9,22,24,28H,10-13,15-18H2,1H3.
What are the key properties of 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile?
4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile has a molecular weight of 516.07 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-chlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 67399007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).