6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

C23H28ClN5O3S — CID 57334296

IUPAC6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClN5O3S/c1-32-14-13-27-9-11-28(12-10-27)19-5-6-22(21(24)15-19)33(30,31)20-7-8-29(17-20)23-4-2-3-18(16-25)26-23/h2-6,15,20H,7-14,17H2,1H3/t20-/m0/s1
InChIKeyGTDNRKMGRFKGPL-FQEVSTJZSA-N
MW490.03 g/mol
LogP2.43
Rot. Bonds7

About 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 57334296) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID57334296
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCOCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cccc(C#N)n4)C3)c(Cl)c2)CC1
InChIInChI=1S/C23H28ClN5O3S/c1-32-14-13-27-9-11-28(12-10-27)19-5-6-22(21(24)15-19)33(30,31)20-7-8-29(17-20)23-4-2-3-18(16-25)26-23/h2-6,15,20H,7-14,17H2,1H3/t20-/m0/s1
InChIKeyGTDNRKMGRFKGPL-FQEVSTJZSA-N
XLogP2.43
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336067
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334294
2-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 57334295
6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334443
(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
6-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57335198
6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 67496244
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 57334297
4-[3-[2-Chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 67495306

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (CID 57334296) is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4cccc(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is GTDNRKMGRFKGPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-32-14-13-27-9-11-28(12-10-27)19-5-6-22(21(24)15-19)33(30,31)20-7-8-29(17-20)23-4-2-3-18(16-25)26-23/h2-6,15,20H,7-14,17H2,1H3/t20-/m0/s1.
What are the key properties of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 490.03 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 57334296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).