6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile

C23H29ClN6O4S2 — CID 167928523

IUPAC6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(N3CCN(c4cccc(C#N)n4)CC3)cc2Cl)CC1
InChIInChI=1S/C23H29ClN6O4S2/c1-18(2)35(31,32)29-12-14-30(15-13-29)36(33,34)22-7-6-20(16-21(22)24)27-8-10-28(11-9-27)23-5-3-4-19(17-25)26-23/h3-7,16,18H,8-15H2,1-2H3
InChIKeyRZBRDLXBSNLXSL-UHFFFAOYSA-N
MW553.11 g/mol
LogP1.98
Rot. Bonds6

About 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile

6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 167928523) has the molecular formula C23H29ClN6O4S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID167928523
Molecular FormulaC23H29ClN6O4S2
Molecular Weight553.11 g/mol
Exact Mass552.14
IUPAC Name6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(N3CCN(c4cccc(C#N)n4)CC3)cc2Cl)CC1
InChIInChI=1S/C23H29ClN6O4S2/c1-18(2)35(31,32)29-12-14-30(15-13-29)36(33,34)22-7-6-20(16-21(22)24)27-8-10-28(11-9-27)23-5-3-4-19(17-25)26-23/h3-7,16,18H,8-15H2,1-2H3
InChIKeyRZBRDLXBSNLXSL-UHFFFAOYSA-N
XLogP1.98
TPSA117.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.11
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-chloro-4-methylphenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 32680669
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
[4-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-oxoazanium hydroxide
CID 159211681
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
1-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 991799
(1S)-1-[6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-pyridinyl]ethanol
CID 97452088
6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carbonitrile
CID 64681399
1-(2-chlorophenyl)-4-propan-2-ylsulfonylpiperazine
CID 23853829
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile (CID 167928523) is 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile is CC(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(N3CCN(c4cccc(C#N)n4)CC3)cc2Cl)CC1.
What is the InChIKey of 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is RZBRDLXBSNLXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O4S2/c1-18(2)35(31,32)29-12-14-30(15-13-29)36(33,34)22-7-6-20(16-21(22)24)27-8-10-28(11-9-27)23-5-3-4-19(17-25)26-23/h3-7,16,18H,8-15H2,1-2H3.
What are the key properties of 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile?
6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 553.11 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-chloro-4-(4-propan-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 167928523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).