(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol

C21H26ClN3O3S — CID 91176657

IUPAC(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1Cl)N1CCN([C@@H]2CN(Cc3ccccc3)CC2O)CC1
InChIInChI=1S/C21H26ClN3O3S/c22-18-8-4-5-9-21(18)29(27,28)25-12-10-24(11-13-25)19-15-23(16-20(19)26)14-17-6-2-1-3-7-17/h1-9,19-20,26H,10-16H2/t19-,20?/m1/s1
InChIKeySDRCTAGJTBDVQJ-FIWHBWSRSA-N
MW435.98 g/mol
LogP1.89
Rot. Bonds5

About (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol

(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol (PubChem CID 91176657) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
PubChem CID91176657
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
SMILESO=S(=O)(c1ccccc1Cl)N1CCN([C@@H]2CN(Cc3ccccc3)CC2O)CC1
InChIInChI=1S/C21H26ClN3O3S/c22-18-8-4-5-9-21(18)29(27,28)25-12-10-24(11-13-25)19-15-23(16-20(19)26)14-17-6-2-1-3-7-17/h1-9,19-20,26H,10-16H2/t19-,20?/m1/s1
InChIKeySDRCTAGJTBDVQJ-FIWHBWSRSA-N
XLogP1.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
CID 68862832
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
1-(2-chlorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 47454432
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol?
The IUPAC name of (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol (CID 91176657) is (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol?
The canonical SMILES for (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol is O=S(=O)(c1ccccc1Cl)N1CCN([C@@H]2CN(Cc3ccccc3)CC2O)CC1.
What is the InChIKey of (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol?
The InChIKey is SDRCTAGJTBDVQJ-FIWHBWSRSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c22-18-8-4-5-9-21(18)29(27,28)25-12-10-24(11-13-25)19-15-23(16-20(19)26)14-17-6-2-1-3-7-17/h1-9,19-20,26H,10-16H2/t19-,20?/m1/s1.
What are the key properties of (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol?
(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol has a molecular weight of 435.98 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 91176657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).