2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide

C25H28N2O2S2 — CID 123176708

IUPAC2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
SMILESCc1ccc(S(C)=O)cc1S(=O)NC1CCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O2S2/c1-19-8-13-24(30(2)28)16-25(19)31(29)26-23-14-15-27(18-23)17-20-9-11-22(12-10-20)21-6-4-3-5-7-21/h3-13,16,23,26H,14-15,17-18H2,1-2H3
InChIKeyPJVSZFBHTDCFPD-UHFFFAOYSA-N
MW452.65 g/mol
LogP4.29
Rot. Bonds7

About 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide

2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide (PubChem CID 123176708) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
PubChem CID123176708
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide
SMILESCc1ccc(S(C)=O)cc1S(=O)NC1CCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O2S2/c1-19-8-13-24(30(2)28)16-25(19)31(29)26-23-14-15-27(18-23)17-20-9-11-22(12-10-20)21-6-4-3-5-7-21/h3-13,16,23,26H,14-15,17-18H2,1-2H3
InChIKeyPJVSZFBHTDCFPD-UHFFFAOYSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[(R)-methylsulfinyl]benzamide
CID 94020513
(3R)-N-(2-methyl-5-methylsulfinylphenyl)sulfanyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine
CID 144961700
N-methyl-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 62535196
N-[(3R)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521664
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
N-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-2-(4-phenylphenoxy)acetamide
CID 165094374
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
N-[(3R)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfinamide
CID 118521607
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319
1-benzyl-N-(1-bicyclo[1.1.1]pentanyl)pyrrolidin-3-amine
CID 167503574
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
1-benzyl-N-(2-methylsulfinylethyl)piperidin-4-amine
CID 115654108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide?
The IUPAC name of 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide (CID 123176708) is 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide.
What is the SMILES notation for 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide?
The canonical SMILES for 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide is Cc1ccc(S(C)=O)cc1S(=O)NC1CCN(Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide?
The InChIKey is PJVSZFBHTDCFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-19-8-13-24(30(2)28)16-25(19)31(29)26-23-14-15-27(18-23)17-20-9-11-22(12-10-20)21-6-4-3-5-7-21/h3-13,16,23,26H,14-15,17-18H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide?
2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide has a molecular weight of 452.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfinyl-N-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]benzenesulfinamide is sourced from PubChem (CID 123176708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).