2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

C21H23N5O4S — CID 55455428

IUPAC2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23N5O4S/c22-16-18-4-2-6-23-20(18)24-7-9-25(10-8-24)21(27)17-3-1-5-19(15-17)31(28,29)26-11-13-30-14-12-26/h1-6,15H,7-14H2
InChIKeyACGJFFHGRYFDOH-UHFFFAOYSA-N
MW441.51 g/mol
LogP0.94
Rot. Bonds4

About 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55455428) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55455428
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23N5O4S/c22-16-18-4-2-6-23-20(18)24-7-9-25(10-8-24)21(27)17-3-1-5-19(15-17)31(28,29)26-11-13-30-14-12-26/h1-6,15H,7-14H2
InChIKeyACGJFFHGRYFDOH-UHFFFAOYSA-N
XLogP0.94
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55570571
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
N-[3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55455438
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
2-[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55455914
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
(3-morpholin-4-ylsulfonylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2542470
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile (CID 55455428) is 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1.
What is the InChIKey of 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ACGJFFHGRYFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c22-16-18-4-2-6-23-20(18)24-7-9-25(10-8-24)21(27)17-3-1-5-19(15-17)31(28,29)26-11-13-30-14-12-26/h1-6,15H,7-14H2.
What are the key properties of 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 441.51 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55455428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).