2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C22H27ClN6O3S — CID 57334295

IUPAC2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN6O3S/c1-32-13-12-27-8-10-28(11-9-27)18-2-3-21(20(23)14-18)33(30,31)19-5-7-29(16-19)22-25-6-4-17(15-24)26-22/h2-4,6,14,19H,5,7-13,16H2,1H3/t19-/m0/s1
InChIKeyFFLPPSACUACQCL-IBGZPJMESA-N
MW491.02 g/mol
LogP1.82
Rot. Bonds7

About 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 57334295) has the molecular formula C22H27ClN6O3S and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID57334295
Molecular FormulaC22H27ClN6O3S
Molecular Weight491.02 g/mol
Exact Mass490.16
IUPAC Name2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H27ClN6O3S/c1-32-13-12-27-8-10-28(11-9-27)18-2-3-21(20(23)14-18)33(30,31)19-5-7-29(16-19)22-25-6-4-17(15-24)26-22/h2-4,6,14,19H,5,7-13,16H2,1H3/t19-/m0/s1
InChIKeyFFLPPSACUACQCL-IBGZPJMESA-N
XLogP1.82
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336063
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336064
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334294
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334296
(S)-2-(3-(2-chloro-4-fluorophenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334444
(S)-2-(3-(2-Chloro-4-(4-methylpiperazin-1-yl)phenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334446
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
2-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495340
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 57334297
4-[6-[(2-Chloro-4-fluorophenyl)sulfonylmethyl]-2-pyridin-2-ylpyrimidin-4-yl]morpholine
CID 58137132
4-[3-[2-Chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 67495306
2-[3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495348

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 57334295) is 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4nccc(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is FFLPPSACUACQCL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27ClN6O3S/c1-32-13-12-27-8-10-28(11-9-27)18-2-3-21(20(23)14-18)33(30,31)19-5-7-29(16-19)22-25-6-4-17(15-24)26-22/h2-4,6,14,19H,5,7-13,16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 491.02 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 57334295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).