(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine

C25H26ClNO4S2 — CID 161360524

IUPAC(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1
InChIInChI=1S/C25H26ClNO4S2/c1-32(28,29)23-11-12-24(26)25(15-23)33(30,31)18-20-13-14-27(17-20)16-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1
InChIKeyVPCMDQCHXLMMKP-HXUWFJFHSA-N
MW504.07 g/mol
LogP4.71
Rot. Bonds7

About (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine

(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine (PubChem CID 161360524) has the molecular formula C25H26ClNO4S2 and a molecular weight of 504.07 g/mol. Its IUPAC name is (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine
PubChem CID161360524
Molecular FormulaC25H26ClNO4S2
Molecular Weight504.07 g/mol
Exact Mass503.10
IUPAC Name(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1
InChIInChI=1S/C25H26ClNO4S2/c1-32(28,29)23-11-12-24(26)25(15-23)33(30,31)18-20-13-14-27(17-20)16-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1
InChIKeyVPCMDQCHXLMMKP-HXUWFJFHSA-N
XLogP4.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
8-[[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methylsulfonyl]quinoline
CID 162034784
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 11712336
2-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 130225287
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
2,4-difluoro-N-methyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6737319
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine (CID 161360524) is (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)C[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1.
What is the InChIKey of (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine?
The InChIKey is VPCMDQCHXLMMKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26ClNO4S2/c1-32(28,29)23-11-12-24(26)25(15-23)33(30,31)18-20-13-14-27(17-20)16-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-12,15,20H,13-14,16-18H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine?
(3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine has a molecular weight of 504.07 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chloro-5-methylsulfonylphenyl)sulfonylmethyl]-1-[(4-phenylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 161360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).